4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 17595
• Molecular Formular: C13H10N4S
• Molecular Mass: 254.3103
• Monoisotopic Mass: 254.06261734
• SMILES: n1(c(c2ccncc2)nnc1S)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C13H10N4S/c18-13-16-15-12(10-6-8-14-9-7-10)17(13)11-4-2-1-3-5-11/h1-9H,(H,16,18)
• InChIKey: KPJBNFINSPXEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-phenyl-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Phenyl-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol; 4-phenyl-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 16629-40-6
• MDL Number: MFCD00617794
• PubChem SID: 160980902
• PubChem CID: 686249

CALCULATED PROPERTIES

• Acid pKa: 7.8548946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8117076
• LogD (pH = 7.4): 1.6945503
• Log P: 1.821
• Molar Refractivity: 94.6504 cm^3
• Polarizability: 28.998325 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Hydrophobicity(logP): 1.083

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%