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

• ChemBase ID: 230295
• Molecular Formular: C16H14ClN3OS
• Molecular Mass: 331.81986
• Monoisotopic Mass: 331.05461076
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)OCC)c1c(Cl)cccc1
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1ccccc1Cl
• InChI: InChI=1S/C16H14ClN3OS/c1-2-21-12-9-7-11(8-10-12)20-15(18-19-16(20)22)13-5-3-4-6-14(13)17/h3-10H,2H2,1H3,(H,19,22)
• InChIKey: ORESAERISASWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Chloro-phenyl)-4-(4-ethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03479985
• PubChem SID: 164286205
• PubChem CID: 885393

CALCULATED PROPERTIES

• Acid pKa: 7.61228
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7374303
• LogD (pH = 7.4): 3.5403814
• Log P: 3.7407
• Molar Refractivity: 112.8239 cm^3
• Polarizability: 36.10692 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.699

Product Information

• Purity: 95%