4-(4-chlorophenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239653
• Molecular Formular: C17H16ClN3O3S
• Molecular Mass: 377.84524
• Monoisotopic Mass: 377.06009007
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1c1ccc(cc1)Cl)S
• InChI: InChI=1S/C17H16ClN3O3S/c1-22-13-8-10(9-14(23-2)15(13)24-3)16-19-20-17(25)21(16)12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,20,25)
• InChIKey: UGVKPFXBMRFAJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01408817
• PubChem SID: 164295563
• PubChem CID: 2817077

CALCULATED PROPERTIES

• Acid pKa: 7.4370565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8879158
• LogD (pH = 7.4): 2.6209564
• Log P: 2.8928
• Molar Refractivity: 121.0017 cm^3
• Polarizability: 39.285686 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.286

Product Information

• Purity: 95%