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

• ChemBase ID: 243878
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: n1(c(nnc1S)c1ccccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C15H13N3S/c1-11-6-5-9-13(10-11)18-14(16-17-15(18)19)12-7-3-2-4-8-12/h2-10H,1H3,(H,17,19)
• InChIKey: QZKCJUSXELDLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-methylphenyl)-5-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04087064
• PubChem SID: 164299788
• PubChem CID: 2081080

CALCULATED PROPERTIES

• Acid pKa: 8.192158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5992067
• LogD (pH = 7.4): 3.5370893
• Log P: 3.6001
• Molar Refractivity: 101.8485 cm^3
• Polarizability: 31.694273 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 4.227

Product Information

• Purity: 95%