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Home> Hot Product Listed 1   > [1,2,4]Triazolo[5,1-c][1,2,4]triazin-7-amine,3,4-diphenyl-
103876-98-8 structure

[1,2,4]Triazolo[5,1-c][1,2,4]triazin-7-amine,3,4-diphenyl-

Iupac Name:2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-1H-pyridin-4-one
CAS No.:103876-98-8
Molecular Weight:315.391
Molecular Formula:C12H12CL2N2O4 (isomer)
Names and Identifiers
Synonyms

3,4-diphenyl[1,2,4]triazolo[5,1-c][1,2,4]triazin-7-amine AKOS002376456 DTXSID20300756 MCULE-4411218857 NSC 138675 nsc138675 ST50499049

Inchi
InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
InChkey
LVUFHVGKGMRSQW-UHFFFAOYSA-N
Canonical Smiles
CC1=CNC(=C(C1=O)C)CSC2=NC3=C(N2)C=C(C=C3)OC
Properties
Density
0.761
Boiling Point
333.6°Cat760mmHg
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:315.391g/mol
  • Molecular Formula:C12H12CL2N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:315.104
  • Monoisotopic Mass:315.104
  • Complexity:518
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:92.3A^2
  • Heavy Atom Count:22
  • 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: AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgB8AAAHgQQAAAADAzF1gaz1rbJlAio A6R2ZACC2i3hMrAJmaE+fNiMbqLEuZuUMChu0BtI6eewUAMAAEAAAgAAACAAgAAEAAAAQAAAAAAA AA==
 
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