5-(4-methoxyphenyl)-4-[2-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230068
• Molecular Formular: C18H19N3OS
• Molecular Mass: 325.42796
• Monoisotopic Mass: 325.12488324
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)c1c(C(C)C)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1c1ccccc1C(C)C)S
• InChI: InChI=1S/C18H19N3OS/c1-12(2)15-6-4-5-7-16(15)21-17(19-20-18(21)23)13-8-10-14(22-3)11-9-13/h4-12H,1-3H3,(H,20,23)
• InChIKey: TYDJBLSGEMFBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-4-[2-(propan-2-yl)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-isopropylphenyl)-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-Isopropyl-phenyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03150318
• PubChem SID: 164285978
• PubChem CID: 2384848

CALCULATED PROPERTIES

• Acid pKa: 8.077354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0730433
• LogD (pH = 7.4): 3.9938955
• Log P: 4.0742
• Molar Refractivity: 117.4613 cm^3
• Polarizability: 37.865353 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.209

Product Information

• Purity: 95%