diphenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 17593
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: n1(c(nnc1S)c1ccccc1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C14H11N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1-10H,(H,16,18)
• InChIKey: QGTQPTZBBLHLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: diphenyl-1,2,4-triazole-3-thiol
• Synonyms: 4,5-Diphenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 6596-82-3
• MDL Number: MFCD00617763; MFCD00099437
• PubChem SID: 160980900
• PubChem CID: 677540

CALCULATED PROPERTIES

• Acid pKa: 8.136679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.13189
• LogD (pH = 7.4): 3.06201
• Log P: 3.1329
• Molar Refractivity: 96.8073 cm^3
• Polarizability: 29.928623 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294°C
• Hydrophobicity(logP): 3.728

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%