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

• ChemBase ID: 230293
• Molecular Formular: C16H14ClN3OS
• Molecular Mass: 331.81986
• Monoisotopic Mass: 331.05461076
• SMILES: n1(c(nnc1S)c1cc(Cl)ccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1cccc(c1)Cl
• InChI: InChI=1S/C16H14ClN3OS/c1-2-21-14-8-6-13(7-9-14)20-15(18-19-16(20)22)11-4-3-5-12(17)10-11/h3-10H,2H2,1H3,(H,19,22)
• InChIKey: ZBTXEJYGNZFVLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03479991
• PubChem SID: 164286203
• PubChem CID: 2356951

CALCULATED PROPERTIES

• Acid pKa: 7.6027603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.737348
• LogD (pH = 7.4): 3.5369005
• Log P: 3.7407
• Molar Refractivity: 112.8239 cm^3
• Polarizability: 36.090343 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.949

Product Information

• Purity: 95%