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

• ChemBase ID: 232662
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: n1(c(nnc1S)c1ccccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C16H15N3OS/c1-2-20-14-10-8-13(9-11-14)19-15(17-18-16(19)21)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,18,21)
• InChIKey: AMDQXOKCDLEHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03995937
• PubChem SID: 164288572
• PubChem CID: 702457

CALCULATED PROPERTIES

• Acid pKa: 7.991044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.221303
• LogD (pH = 7.4): 3.1266792
• Log P: 3.2227
• Molar Refractivity: 108.0191 cm^3
• Polarizability: 34.25429 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.235

Product Information

• Purity: 95%