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

• ChemBase ID: 232659
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: n1(c(nnc1S)c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C15H13N3OS/c1-19-13-9-7-12(8-10-13)18-14(16-17-15(18)20)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,20)
• InChIKey: WCQHVKHWSROSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 63279-75-4
• MDL Number: MFCD00834134
• PubChem SID: 164288569
• PubChem CID: 821616

CALCULATED PROPERTIES

• Acid pKa: 7.948975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.878665
• LogD (pH = 7.4): 2.7755716
• Log P: 2.8802
• Molar Refractivity: 103.2705 cm^3
• Polarizability: 32.408577 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.706

Product Information

• Purity: 95%