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1,5,8-Triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene structure
1,5,8-Triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene structure

1,5,8-Triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

Iupac Name:1,5,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CAS No.: 1367912-79-5
Molecular Weight:173.21
Modify Date.: 2020-09-20 18:28
1. Names and Identifiers
1.1 Name
1,5,8-Triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
1.2 CAS No.
1367912-79-5
1.3 CID
82411596
1.4 Molecular Formula
C10H11N3 (isomer)
1.5 Inchi
InChI=1S/C10H11N3/c1-2-6-13-9-4-5-11-7-8(9)12-10(13)3-1/h1-3,6,11H,4-5,7H2
1.6 InChIkey
CHDHFHGNWMXANM-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CNCC2=C1N3C=CC=CC3=N2
1.8 Isomers Smiles
C1CNCC2=C1N3C=CC=CC3=N2
2. Computational chemical data
  • Molecular Weight: 173.21g/mol
  • Molecular Formula: C10H11N3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.2
  • Exact Mass: 173.095297364
  • Monoisotopic Mass: 173.095297364
  • Complexity: 195
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 29.3
  • Heavy Atom Count: 13
  • 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: AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAsWAAAAAAAAFgB4AAAHAAQAAAACAjBFwQ9sJ/MGACgATZnZACCgC0xEqAJ2KA4dJiIaOLA2ZGUIAhokALIyCYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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