chempirical

3-Mercapto-5-phenyl-1,2,4-triazole

C8H7N3SCAS 3414-94-6177.22 g/mol

Open in Covalent MOL file
HSNNHN
Thiol

Properties

Molecular formula
C8H7N3S
Molar mass
177.22 g/mol
Exact mass
177.0361 Da
Melting point
265–267 °C
logP
1.76Crippen estimate
Polar surface area
41.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
1

Identifiers

CAS number
3414-94-6
SMILES
Sc1n[nH]c(-c2ccccc2)n1
InChIKey
JRLMMJNORORYPO-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N3S/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • 3H-1,2,4-Triazole-3-thione, 1,2-dihydro-5-phenyl-
  • δ2-1,2,4-Triazoline-5-thione, 3-phenyl-
  • s-Triazole-3-thiol, 5-phenyl-
  • 1,2-Dihydro-5-phenyl-3H-1,2,4-triazole-3-thione
  • 3-Phenyl-5-mercapto-s-triazole
  • 5-Phenyl-1,2,4-triazole-3-thiol
  • 3-Phenyl-1,2,4-triazole-5-thiol
  • 5-Phenyl-s-triazole-3-thiol
  • 5-Phenyl-1H-1,2,4-triazole-3-thiol
  • NSC 11565
  • 5-Phenyl-2H-1,2,4-triazole-3-thiol
  • 3-Phenyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
  • 3-Phenyl-1H-1,2,4-triazole-5-thiol

Work with 3-Mercapto-5-phenyl-1,2,4-triazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-[3,5-Bis(trifluoromethyl)phenyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione175276-77-451 % similar 6-Phenyl-2-thiouracil36822-11-443 % similar 5-Phenyltetrazole18039-42-438 % similar 2-Phenylbenzimidazole716-79-038 % similar 4,5-Diphenyl-2-imidazolethiol2349-58-837 % similar 2,4,6-Triphenyl-1,3,5-triazine493-77-637 % similar 2,4,5-Triphenylimidazole484-47-936 % similar 2Phz61698-32-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Phenyl-1,2,4-thiadiazol-5-amine17467-15-1

Elsewhere

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