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

• ChemBase ID: 232657
• Molecular Formular: C15H13N3S
• Molecular Mass: 267.34882
• Monoisotopic Mass: 267.08301843
• SMILES: n1(c(nnc1S)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C15H13N3S/c1-11-7-9-13(10-8-11)18-14(16-17-15(18)19)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,19)
• InChIKey: KBHKRHWQRBASFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63314-58-9
• MDL Number: MFCD01046343
• PubChem SID: 164288567
• PubChem CID: 2055391

CALCULATED PROPERTIES

• Acid pKa: 8.180723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5991838
• LogD (pH = 7.4): 3.5355346
• Log P: 3.6001
• Molar Refractivity: 101.8485 cm^3
• Polarizability: 31.692633 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.227

Product Information

• Purity: 95%