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

• ChemBase ID: 239647
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: n1(c(nnc1S)c1cc(c(cc1)OC)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC)c1nnc(n1c1ccc(cc1)C)S
• InChI: InChI=1S/C17H17N3O2S/c1-11-4-7-13(8-5-11)20-16(18-19-17(20)23)12-6-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H,19,23)
• InChIKey: ZPDHCCBLCVTLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01407801
• PubChem SID: 164295557
• PubChem CID: 764326

CALCULATED PROPERTIES

• Acid pKa: 7.8879747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0929387
• LogD (pH = 7.4): 2.976395
• Log P: 3.0947
• Molar Refractivity: 114.7749 cm^3
• Polarizability: 36.674603 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.356

Product Information

• Purity: 95%