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

• ChemBase ID: 230094
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C15H13N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)
• InChIKey: NUWCQEKKUKYOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91759-68-1
• MDL Number: MFCD01151900
• PubChem SID: 164286004
• PubChem CID: 764320

CALCULATED PROPERTIES

• Acid pKa: 7.955264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.878682
• LogD (pH = 7.4): 2.7769
• Log P: 2.8802
• Molar Refractivity: 103.2705 cm^3
• Polarizability: 32.40909 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.782

Product Information

• Purity: 95%