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

• ChemBase ID: 230241
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1c(S)nnc1c1ccc(cc1)C)OC
• InChI: InChI=1S/C17H17N3O2S/c1-11-4-6-12(7-5-11)16-18-19-17(23)20(16)14-10-13(21-2)8-9-15(14)22-3/h4-10H,1-3H3,(H,19,23)
• InChIKey: JOCYNQKJRCKAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2,5-Dimethoxy-phenyl)-5-p-tolyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02854322
• PubChem SID: 164286151
• PubChem CID: 2346399

CALCULATED PROPERTIES

• Acid pKa: 7.916813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0930486
• LogD (pH = 7.4): 2.9830425
• Log P: 3.0947
• Molar Refractivity: 114.7749 cm^3
• Polarizability: 36.67992 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.182

Product Information

• Purity: 95%