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

• ChemBase ID: 230932
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: n1(c(nnc1S)c1ccccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)n1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C16H15N3O2S/c1-20-13-9-8-12(10-14(13)21-2)19-15(17-18-16(19)22)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,22)
• InChIKey: FQQSSGKAXYUGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03951066
• PubChem SID: 164286842
• PubChem CID: 2375066

CALCULATED PROPERTIES

• Acid pKa: 7.8361473
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6255214
• LogD (pH = 7.4): 2.4963927
• Log P: 2.6275
• Molar Refractivity: 109.7337 cm^3
• Polarizability: 34.910244 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.333

Product Information

• Purity: 95%