5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 17588
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: n1(c(nnc1S)Cc1ccccc1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C15H13N3S/c19-15-17-16-14(11-12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,19)
• InChIKey: NORNNMHDCZHPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-benzyl-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-ylhydrosulfide; 5-Benzyl-4-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 22478-90-6
• MDL Number: MFCD00275329; MFCD00617796
• PubChem SID: 160980895
• PubChem CID: 667526

CALCULATED PROPERTIES

• Acid pKa: 8.026426
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0640254
• LogD (pH = 7.4): 2.9761264
• Log P: 3.0654
• Molar Refractivity: 90.8683 cm^3
• Polarizability: 30.98914 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.319

Safety Information

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

Product Information

• Purity: >95%; 95%