3D Mol Similar

1,2,4-Triazole

Iupac Name：1H-1,2,4-triazole

CAS No.: 288-88-0

Molecular Weight：69.067

Modify Date.: 2023-02-09 23:27

Introduction:

white crystalline powder and flakes

DryPowder|BROWN SOLID IN VARIOUS FORMS WITH CHARACTERISTIC ODOUR.

1H-1,2,4-triazole is a 1,2,4-triazole. It is a tautomer of a 3H-1,2,4-triazole and a 4H-1,2,4-triazole.

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1. Names and Identifiers

: 1.1 Name; 1,2,4-Triazole; 1.2 Synonyms; 1,2,4-1H-TRIAZOLE 1,2,4-Triazol 1,2,4-Triazole (Triazole) 1H-1,2,3-Triazole - 1H-1,2,4-triazole (1:1) 1H-1,2,3-Triazole, compd. with 1H-1,2,4-triazole (1:1) 1H-1,2,4-triazol 1H-1,2,4-TRIAZOLE 1-HYDRO-1,2,4-TRIAZOLE 4-1H-Triazole 4H-1,2,4-triazole EINECS 206-022-9 MFCD00005228 pyrrodiazol PYRRODIAZOLE s-Triazole sym-triazole T5MN DNJ TA-4 TRIAZOLE(1,2,4-) Voriconazole Impurity 3; View all

1.3 CAS No.: 288-88-0

1.4 CID: 9257

1.5 EINECS(EC#): 206-022-9

1.6 Molecular Formula: C2H3N3 (isomer)

1.7 Inchi: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)

1.8 InChIkey: NSPMIYGKQJPBQR-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=NC=NN1

1.10 Isomers Smiles: C1=NC=NN1

2. Properties

2.1 Density: 1.274

2.1 Melting point: 120-121 °C

2.1 Boiling point: 120-121°C

2.1 Refractive index: 1.534

2.1 Flash Point: 170°C c.c.

2.1 Precise Quality: 69.032700

2.1 PSA: 41.57000

2.1 logP: -0.19530

2.1 Solubility: 547g/l

2.2 Appearance: white crystalline powder and flakes

2.3 Storage: Store at 0-5°C

2.4 Autoignition Temperature: 490 deg C

2.5 Chemical Properties: white crystalline powder and flakes

2.6 Color/Form: Needles from benzene/ethanol

2.7 Decomposition: When heated to decomposition it emits toxic vapors of /nitroxides/.

2.8 PH: 8 (10g/l, H2O, 20℃)

2.9 pKa: 2.27(at 20℃)

2.10 Water Solubility: Solubility in water, g/100ml at 20°C: 125

2.11 Stability: Stable under normal temperatures and pressures.

2.12 StorageTemp: Store below +30°C.

3. Use and Manufacturing

3.1 Definition: A heterocyclic organic compound with a five-membered ring containing two carbon atomsand three nitrogen atoms. There are twoisomers.

3.2 Methods of Manufacturing: In the 1L added three-opening bottle 52.9g (0.24 muM) trimethyl protoiodide sulphone, 2.15g (0.014 muM) L - menthol, 6.3g (0.024 muM) triphenylphosphine, 9.6g (0.48 muM) LiOH, 350gTHF, nitrogen protection, stirring cooling to -20 C, dropwise 64.8g compound III of the tetrahydrofuran solution, then completing, -20 C insulation 20h, sampling HPLC detection, compound III 0.03%, compound compound IV 99.8%, ee value 99.3%. The temperature to 20 C, adding 16.5g (0.24 muM) 1, 2, 4 - triazole, thermal insulation 1h, adding 300g water, for 300g * 2 ethyl acetate extraction twice, combined with the organic phase, the organic phase is used for the 300g saturated sodium chloride washing, and organic 20g dried with anhydrous sodium sulfate 2h, filtering to remove the drying agent, the organic phase PH=8, to the organic adds by drops 50g methanesulfonic acid adjusting PH to strongly acidic, a large number of solid precipitation, filtering to obtain yellow solid 78.6g, HPLC purity 99%, yield 89.7%. Taking 23g the above yellow solid, adding 100g THF, stirring cooling to -10 C, solid not soluble, dropping 19.3g triethylamine, dropped exothermic, needs to control the dripped under for the -5 C, dropwise 10.8g a chloride, heat release during the dropping, temperature control of the -5 C, then completing insulation 1h, system by large floc, the heat preservation finishes, no raw material remaining TLC ((Rf raw material=0.6, Rf (reaction solution)=0.7, developing solvent: toluene: ethanol=4:1, volume ratio)), to the system adds by drops 40g 10% of sodium hydroxide solution, canada finishes clear system, thermal insulation 0.5h, liquid, organic uses 80g saturated sodium chloride wash, liquid, organic phase turns on lathe does (0.09 mpa, 50 C) get 18g yellow solid, solid then 20% ethanol solution of recrystallized a, shall be 13.4g white needle crystal compound V, HPLC purity 99.8%, ee value 99.1%, the overall yield 71% (calculated to lactic acid methyl ester).In the 1L added three-opening bottle 52.9g (0.24 muM) trimethyl protoiodide sulphone, 2.15g (0.014 muM) L - menthol, 6.3g (0.024 muM) triphenylphosphine, 9.6g (0.48 muM) LiOH, 350gTHF, nitrogen protection, stirring cooling to -20 C, dropwise 64.8g compound III of the tetrahydrofuran solution, then completing, -20 C insulation 20h, sampling HPLC detection, compound III 0.03%, compound compound IV 99.8%, ee value 99.3%. The temperature to 20 C, adding 16.5g (0.24 muM) 1, 2, 4 - triazole, thermal insulation 1h, adding 300g water, for 300g * 2 ethyl acetate extraction twice, combined with the organic phase, the organic phase is used for the 300g saturated sodium chloride washing, and organic 20g dried with anhydrous sodium sulfate 2h, filtering to remove the drying agent, the organic phase PH=8, to the organic adds by drops 50g methanesulfonic acid adjusting PH to strongly acidic, a large number of solid precipitation, filtering to obtain yellow solid 78.6g, HPLC purity 99%, yield 89.7%. Taking 23g the above yellow solid, adding 100g THF, stirring cooling to -10 C, solid not soluble, dropping 19.3g triethylamine, dropped exothermic, needs to control the dripped under for the -5 C, dropwise 10.8g a chloride, heat release during the dropping, temperature control of the -5 C, then completing insulation 1h, system by large floc, the heat preservation finishes, no raw material remaining TLC ((Rf raw material=0.6, Rf (reaction solution)=0.7, developing solvent: toluene: ethanol=4:1, volume ratio)), to the system adds by drops 40g 10% of sodium hydroxide solution, canada finishes clear system, thermal insulation 0.5h, liquid, organic uses 80g saturated sodium chloride wash, liquid, organic phase turns on lathe does (0.09 mpa, 50 C) get 18g yellow solid, solid then 20% ethanol solution of recrystallized a, shall be 13.4g white needle crystal compound V, HPLC purity 99.8%, ee value 99.1%, the overall yield 71% (calculated to lactic acid methyl ester).; View all

3.3 Purification Methods: Crystallise 1,2,4-triazole from EtOH, H2O, EtOAc (m 120.5-121o), or EtOH/*C6H6. The hydrochloride has m 170o, and the picrate has m 163-164o (from H2O or CHCl3). [Barszcz et al. J Chem Soc, Dalton Trans 2025 1986]. [Beilstein 26 H 13, 26 II 6, 26 III/IV 35.] 1,2,4-Triazole Preparation Products And Raw materials Preparation Products

3.4 Usage: Used to produce antifungals.

4. Safety and Handling

4.1 Hazard Codes: Xn;

4.1 Risk Statements: R22;R36;R63

4.1 Safety Statements: S36/37

4.1 Hazard Declaration: H302

4.1 RIDADR: 40kgs

4.1 Caution Statement: P201, P202, P264, P270, P280, P281, P301+P312, P305+P351+P338, P308+P313, P330, P337+P313, P405, P501

4.1 WGK Germany: 2

4.1 RTECS: XZ3806000

4.1 Safety: Hazard Codes:?Xn,Xi
Risk Statements: 22-36-63?
R22:Harmful if swallowed.?
R36:Irritating to eyes.?
R63:Possible risk of harm to the unborn child.
Safety Statements: 36/37
S36/37:Wear suitable protective clothing and gloves.
WGK Germany: 2
Hazard Note: Irritant
HS Code: 29339990

4.2 Specification: ?1H-1,2,4-Triazole , its cas register number is 288-88-0. It also can be called 1,2,4-Triazole ; 1,2,4-1H-Triazole ; and 4H-1,2,4-Triazole (VAN) . It is hazardous, so the first aid measures and others should be known. Such as: When on the skin: first, should flush skin with plenty of water immediately for at least 15 minutes while removing contaminated clothing. Secondly, get medical aid. Or in the eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Then get medical aid soon. While, it's inhaled: Remove from exposure and move to fresh air immediately. Then you have the ingesting of the product: Wash mouth out with water, and get medical aid immediately.
In addition, 1H-1,2,4-Triazole (CAS NO.288-88-0) could be stable under normal temperatures and pressures. It is not compatible with strong oxidizing agents, strong acids, and you must not take it with incompatible materials. And also prevent it to broken down into hazardous decomposition products:?Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide, ammonia.; View all

4.3 Toxicity: LD50 orally in Rabbit: 1650 mg/kg LD50 dermal Rabbit 3129 - 4200 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

Mass spectrum (electron ionization)

7. Synthesis Route

288-88-0Total: 62 Synthesis Route

61-82-5 173 Suppliers

288-88-0 434 Suppliers

Literatures:
Henry; Finnegan Journal of the American Chemical Society, 1954 , vol. 76, p. 290
Yield: ~%

628-36-4 54 Suppliers

288-88-0 434 Suppliers

Literatures:
Ainsworth; Jones Journal of the American Chemical Society, 1955 , vol. 77, p. 621,623
Yield: ~%

290-87-9 70 Suppliers

288-88-0 434 Suppliers

Literatures:
Grundmann; Raetz Journal of Organic Chemistry, 1956 , vol. 21, p. 1037
Yield: ~%

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8. Precursor and Product

precursor:

628-36-4

35101-89-4

68228-46-6

67959-00-6

60718-51-6

68228-45-5

15625-88-4

68228-48-8

4928-87-4

68228-47-7

74205-82-6

4774-33-8

290-87-9

3232-84-6

61-82-5

60718-52-7

16227-12-6

77287-34-4

7343-33-1

3179-31-5

13423-60-4

68228-50-2

View all

product :

58905-26-3

16778-70-4

7411-20-3

41253-21-8

75-05-8

420-04-2

25700-04-3

7411-23-6

74205-82-6

13578-48-8

24994-60-3

6085-94-5

13578-51-3

89417-77-6

24153-51-3

6086-21-1

60718-51-6

63936-02-7

584-13-4

3273-14-1

593-75-9

63400-51-1

2764-83-2

17619-22-6

88333-02-2

74094-28-3

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9. Other Information

9.0 Usage: 1,2,4-Triazole is widely used as an intermediate in the manufacture of pharmaceuticals. It acts as an anti-scaling agent and antifungal compound. It is widely used in antifungals such as fluconazole anditraconazole.

9.1 Merck: 14,9605

9.2 BRN: 104767

9.3 Chemical Properties: white crystalline powder and flakes

9.4 Uses: 1,2,4-Triazole is present in a large variety of fungicides as C14-demethylase-inhibitors. In addition they are used in synthetic chemical reactions such as the design and preparation of ghrelin receptor ligand antagonists, like JMV 2959.

9.5 Uses: 1,2,4-Triazole is used in the production of pesticides, pharmaceuticals (fluconazole), dyes and rubber additives, and also in the photoconductor of replication system. Intermediate of antifungal fluconazole.

9.6 Uses: 1,2,4-triazole and its derivatives are important structural moieties of many pharmaceutical drugs. Triazoles can also act as ligands to form coordination complexes with transition metal ions. Due to their electron-deficient nature, they exhibit excellent electron-transport and hole-blocking properties, making them promising organic materials in material science applications.

9.7 Storage Conditions: In the 1L added three-opening bottle 52.9g (0.24 muM) trimethyl protoiodide sulphone, 2.15g (0.014 muM) L - menthol, 6.3g (0.024 muM) triphenylphosphine, 9.6g (0.48 muM) LiOH, 350gTHF, nitrogen protection, stirring cooling to -20 C, dropwise 64.8g compound III of the tetrahydrofuran solution, then completing, -20 C insulation 20h, sampling HPLC detection, compound III 0.03%, compound compound IV 99.8%, ee value 99.3%. The temperature to 20 C, adding 16.5g (0.24 muM) 1, 2, 4 - triazole, thermal insulation 1h, adding 300g water, for 300g * 2 ethyl acetate extraction twice, combined with the organic phase, the organic phase is used for the 300g saturated sodium chloride washing, and organic 20g dried with anhydrous sodium sulfate 2h, filtering to remove the drying agent, the organic phase PH=8, to the organic adds by drops 50g methanesulfonic acid adjusting PH to strongly acidic, a large number of solid precipitation, filtering to obtain yellow solid 78.6g, HPLC purity 99%, yield 89.7%. Taking 23g the above yellow solid, adding 100g THF, stirring cooling to -10 C, solid not soluble, dropping 19.3g triethylamine, dropped exothermic, needs to control the dripped under for the -5 C, dropwise 10.8g a chloride, heat release during the dropping, temperature control of the -5 C, then completing insulation 1h, system by large floc, the heat preservation finishes, no raw material remaining TLC ((Rf raw material=0.6, Rf (reaction solution)=0.7, developing solvent: toluene: ethanol=4:1, volume ratio)), to the system adds by drops 40g 10% of sodium hydroxide solution, canada finishes clear system, thermal insulation 0.5h, liquid, organic uses 80g saturated sodium chloride wash, liquid, organic phase turns on lathe does (0.09 mpa, 50 C) get 18g yellow solid, solid then 20% ethanol solution of recrystallized a, shall be 13.4g white needle crystal compound V, HPLC purity 99.8%, ee value 99.1%, the overall yield 71% (calculated to lactic acid methyl ester).In the 1L added three-opening bottle 52.9g (0.24 muM) trimethyl protoiodide sulphone, 2.15g (0.014 muM) L - menthol, 6.3g (0.024 muM) triphenylphosphine, 9.6g (0.48 muM) LiOH, 350gTHF, nitrogen protection, stirring cooling to -20 C, dropwise 64.8g compound III of the tetrahydrofuran solution, then completing, -20 C insulation 20h, sampling HPLC detection, compound III 0.03%, compound compound IV 99.8%, ee value 99.3%. The temperature to 20 C, adding 16.5g (0.24 muM) 1, 2, 4 - triazole, thermal insulation 1h, adding 300g water, for 300g * 2 ethyl acetate extraction twice, combined with the organic phase, the organic phase is used for the 300g saturated sodium chloride washing, and organic 20g dried with anhydrous sodium sulfate 2h, filtering to remove the drying agent, the organic phase PH=8, to the organic adds by drops 50g methanesulfonic acid adjusting PH to strongly acidic, a large number of solid precipitation, filtering to obtain yellow solid 78.6g, HPLC purity 99%, yield 89.7%. Taking 23g the above yellow solid, adding 100g THF, stirring cooling to -10 C, solid not soluble, dropping 19.3g triethylamine, dropped exothermic, needs to control the dripped under for the -5 C, dropwise 10.8g a chloride, heat release during the dropping, temperature control of the -5 C, then completing insulation 1h, system by large floc, the heat preservation finishes, no raw material remaining TLC ((Rf raw material=0.6, Rf (reaction solution)=0.7, developing solvent: toluene: ethanol=4:1, volume ratio)), to the system adds by drops 40g 10% of sodium hydroxide solution, canada finishes clear system, thermal insulation 0.5h, liquid, organic uses 80g saturated sodium chloride wash, liquid, organic phase turns on lathe does (0.09 mpa, 50 C) get 18g yellow solid, solid then 20% ethanol solution of recrystallized a, shall be 13.4g white needle crystal compound V, HPLC purity 99.8%, ee value 99.1%, the overall yield 71% (calculated to lactic acid methyl ester).; View all

9.8 Henrys Law Constant: Henry's Law constant = 1.5X10-6 atm-cu m/mol at 25 °C (est)

9.9 Experimental Properties: When heated to decomposition it emits toxic vapors of NOx|Hydroxyl radical reaction rate constant = 1.0X10-13 cu cm/molec-sec at 25 °C (est)

9.10 Autoignition Temperature: 490 °C

9.11 Physical Dangers: Dust explosion possible if in powder or granular form, mixed with air.

9.12 Storage features: Separated from strong oxidants and strong acids. Store in an area without drain or sewer access.

9.13 Disposal Methods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal and plant life; and conformance with environmental and public health regulations.|Observe all federal, state, and local environmental regulations. Contact a licensed professional waste disposal service to dispose of this material.

9.14 Special Reports: European Commission, ESIS; IUCLID Dataset, 1,2,4-Triazole (288-88-0) (2000 CD-ROM edition) contains information on use, toxicology, and environmental effects of this chemical as supplied to the European Union by industry.[Available from, as of September 23, 2010: http://esis.jrc.ec.europa.eu/]

9.15 Fire Hazards: Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Finely dispersed particles form explosive mixtures in air.

9.16 Personal Protective Equipment: Respiratory protection: Where risk assessment shows air-purifying respirators are appropriate use a dust mask type N95 (US) or type P1 (EN 143) respirator. Use respirators and components tested and approved under appropriate government standards such as NIOSH (US) or CEN (EU).|Eye protection: Safety glasses|Personal protection: particulate filter adapted to the airborne concentration of the substance.|Protective gloves. Safety goggles.

9.17 Fire Potential: Combustible

9.18 Fire Fighting Procedures: Suitable extinguishing media: Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Special protective equipment for fire-fighters: Wear self contained breathing apparatus for fire fighting if necessary.|Powder, water spray, foam, carbon dioxide.

9.19 Cleanup Methods: Accidental Release Measures. Personal precautions: Use personal protective equipment. Avoid dust formation. Avoid breathing dust. Ensure adequate ventilation. Environmental precautions: Do not let product enter drains. Methods for cleaning up: Pick up and arrange disposal without creating dust. Keep in suitable, closed containers for disposal.|Do NOT let this chemical enter the environment. Sweep spilled substance into sealable containers; if appropriate, moisten first to prevent dusting. Carefully collect remainder, then remove to safe place.

9.20 Preventive Measures: SRP: The scientific literature for the use of contact lenses by industrial workers is inconsistent. The benefits or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.|Handle with gloves. Choose body protection according to the amount and concentration of the dangerous substance at the work place.|Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.|If inhaled, move person into fresh air. If not breathing give artificial respiration Consult a physician. In case of skin contact, wash off with soap and plenty of water. Consult a physician. In case of eye contact, rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed, never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.|Prevent deposition of dust; closed system, dust explosion-proof electrical equipment and lighting.; View all

9.21 Spillage Disposal: Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Sweep spilled substance into covered sealable containers. If appropriate, moisten first to prevent dusting. Carefully collect remainder. Then store and dispose of according to local regulations.

9.22 Inhalation Risk: A harmful concentration of airborne particles can be reached quickly when dispersed.

9.23 Effects Of Short Term Exposure: The substance is irritating to the eyes.

9.24 Fire Prevention: NO open flames. Closed system, dust explosion-proof electrical equipment and lighting. Prevent deposition of dust.

9.25 Exposure Prevention: See EFFECTS OF LONG-TERM OR REPEATED EXPOSURE. PREVENT DISPERSION OF DUST! AVOID ALL CONTACT! IN ALL CASES CONSULT A DOCTOR!

9.26 Inhalation Prevention: Use local exhaust or breathing protection.

9.27 Skin Prevention: Protective gloves.

9.28 Eye Pprevention: Wear safety goggles.

9.29 Pollution Sources: 1H-1,2,4-Triazole's production and use as a chemical intermediate(1) may result in its release to the environment through various waste streams(SRC).

9.30 Environmental Fate: TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 5(SRC), determined from a structure estimation method(2), indicates that 1H-1,2,4-triazole is expected to have very high mobility in soil(SRC). Volatilization of 1H-1,2,4-triazole from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.5X10-6 atm-cu m/mole(SRC), using a fragment constant estimation method(3). 1H-1,2,4-Triazole is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.6 mm Hg at 25 °C(SRC), determined from a fragment constant method(4). Biodegradation data in soil were not available(SRC, 2010).|AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 5(SRC), determined from a structure estimation method(2), indicates that 1H-1,2,4-triazole is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 1.5X10-6 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 20 and 150 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 3(SRC), from its log Kow of -0.58(6) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low(SRC). 1H-1,2,4-Triazole is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3). Biodegradation data in water were not available(SRC, 2010).|ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1H-1,2,4-triazole, which has an estimated vapor pressure of 0.6 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1H-1,2,4-triazole is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 160 days(SRC), calculated from its rate constant of 1.0X10-13 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3). 1H-1,2,4-Triazole contains chromophores that absorb at wavelengths >290 nm(4) and therefore may be susceptible to direct photolysis by sunlight(SRC).; View all

9.31 Abiotic Degradation: The rate constant for the vapor-phase reaction of 1H-1,2,4-triazole with photochemically-produced hydroxyl radicals has been estimated as 1.0X10-13 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 160 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 1H-1,2,4-Triazole is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). 1H-1,2,4-Triazole contains chromophores that absorb at wavelengths >290 nm(2) and therefore may be susceptible to direct photolysis by sunlight(SRC).

9.32 Bioconcentration: An estimated BCF of 3 was calculated in fish for 1H-1,2,4-triazole(SRC), using a log Kow of -0.58(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

9.33 Mobility: Using a structure estimation method based on molecular connectivity indices(1), the Koc of 1H-1,2,4-triazole can be estimated to be 5(SRC). According to a classification scheme(2), this estimated Koc value suggests that 1H-1,2,4-triazole is expected to have very high mobility in soil.

9.34 Volatilization: The Henry's Law constant for 1H-1,2,4-triazole is estimated as 1.5X10-6 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 1H-1,2,4-triazole is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 20 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 150 days(SRC). 1H-1,2,4-triazole's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 1H-1,2,4-Triazole is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 0.6 mm Hg(SRC), determined from a fragment constant method(3).

9.35 Human Exposure: According to the 2006 TSCA Inventory Update Report, the number of workers reasonably likely to be exposed in the industrial manufacturing, processing, and use for 1H-1,2,4-triazole is 1000 or greater persons; the data may be greatly underestimated(1).|Occupational exposure to 1H-1,2,4-triazole may occur through inhalation and dermal contact with this compound at workplaces where 1H-1,2,4-triazole is produced or used. (SRC)

9.36 Absorption: After a single oral administration of 1 mg/kg bw (test substance (14)C-labeled) to male rats (strain not given), approx 100% of the (14)C activity was absorbed from the digestive tract.|8 hr after a single iv administration of 1 mg/kg bw (test substance (14)C-labeled) to male rats (strain not given), approx 50% of the applied radioactivity was detectable in the body of the animals (gastrointestinal tract not considered). 3 days after the application approx 1.5% of the applied activity could be found, and after 6 days the (14)C-activity was no longer measurable (detection limit 0.3%).|Following a single oral or iv administration of 1 mg/kg bw (test substance (14)C-labeled) to male rats (strain not given), approx. 0.1% of the (14)C-activity was exhaled within 30 hr.|1H-1,2,4-Triazole (14)C-labeled was administered to male rats orally (dose: 1 mg/kg bw) or iv (doses: 0.1, 1, 10, 100 mg/kg bw). Within 48 hr after the single application 92-94% of the (14)C-activity was excreted with the urine and 3-5% with the feces, regardless whether the substance was applied orally or iv.|For more Absorption, Distribution and Excretion (Complete) data for 1H-1,2,4-Triazole (6 total), please visit the HSDB record page.; View all

9.37 First Aid

Fresh air, rest.

Remove contaminated clothes. Remove contaminated clothes. Rinse skin with plenty of water or shower.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

9.38 Antidote: /SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Poisons A and B/|/SRP:/ Basic treatment: Establish a patent airway (oropharyngeal or nasopharyngeal airway, if needed). Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if needed. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... . Monitor for shock and treat if necessary ... . Anticipate seizures and treat if necessary ... . For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with 0.9% saline (NS) during transport ... . Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool ... . Cover skin burns with dry sterile dressings after decontamination ... . /Poisons A and B/|/SRP:/ Advanced treatment: Consider orotracheal or nasotracheal intubation for airway control in the patient who is unconscious, has severe pulmonary edema, or is in severe respiratory distress. Positive-pressure ventilation techniques with a bag valve mask device may be beneficial. Consider drug therapy for pulmonary edema ... . Consider administering a beta agonist such as albuterol for severe bronchospasm ... . Monitor cardiac rhythm and treat arrhythmias as necessary ... . Start IV administration of D5W /SRP: "To keep open", minimal flow rate/. Use 0.9% saline (NS) or lactated Ringer's if signs of hypovolemia are present. For hypotension with signs of hypovolemia, administer fluid cautiously. Watch for signs of fluid overload ... . Treat seizures with diazepam or lorazepam ... . Use proparacaine hydrochloride to assist eye irrigation ... . /Poisons A and B/; View all

9.39 Human Toxicity Excerpts: /SIGNS AND SYMPTOMS/ May be harmful if inhaled. Causes respiratory tract irritation. May be harmful if absorbed through skin. Causes skin irritation. Causes eye irritation. Harmful if swallowed.|/SIGNS AND SYMPTOMS/ Effects of short-term exposure: The substance is irritating to the eyes.

9.40 Symptoms: Redness. Pain.

9.41 Production: 1,000,000 - 10,000,000 lb|1H-1,2,4-Triazole is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).|Production volumes for non-confidential chemicals reported under the Inventory Update Rule. [Table#7610]|Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: 1H-1,2,4-Triazole. Aggregated National Production Volume: 1 to < 10 million lbs.

9.42 Manufacturing Info: Adhesive manufacturing|1H-1,2,4-Triazole: ACTIVE

9.43 Use Classification: Environmental transformation -> Pesticide transformation products (metabolite, successor)

10. Computational chemical data

Molecular Weight: 69.067g/mol
Molecular Formula: C₂H₃N₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 69.032697108
Monoisotopic Mass: 69.032697108
Complexity: 28.1
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 41.6
Heavy Atom Count: 5
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcQBDAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAFAAYAAAAAAAAAAQFEAZrEAAiAAABJAAQAAuQgIAFYIAIAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What are the Pharmacological and Toxicological Properties of 1,2,4-Triazole Compounds? May 28 2024
General Description 1,2,4-Triazole has gained attention for its diverse pharmacological activities, including antimicrobial, antifungal, and antioxidant properties. These compounds combat oxidative st..
What is the current status of 1,2,4-Triazole in drug research and development? Feb 14 2023
Summary 1,2,4-Triazole is a stable azole compound derived by replacing the carbon atom at position 4 of pyrazole with a nitrogen atom. It often exists in two tautomeric forms. , among which 1H-1,2,4-T..
Exploring the Fascinating World of 1,2,4-Triazoles: Properties, Synthesis, and Reactivity Can 1,2,4-Triazoles Revolutionize Drug Development and Beyond? Feb 14 2022
1,2,4-Triazole, a unique and aromatic nitrogen heterocycle, exhibits intriguing properties due to its distinctive molecular structure. Composed of two carbon and three nitrogen atoms arranged in a fiv..
What is the Role of Triazole in Biological Pharmacological Activities? Jan 25 2022
General Description Triazole is an aromatic five-membered heterocyclic compound that promotes the binding of proteins, enzymes, and receptors due to its unique structure. It exhibits a wide range of b..

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1,2,4-Triazole CAS 288-88-0 Pharmaceutical