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

• ChemBase ID: 77255
• Molecular Formular: C16H15N3OS
• Molecular Mass: 297.3748
• Monoisotopic Mass: 297.09358312
• SMILES: n1(c2ccccc2)c(nnc1S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C16H15N3OS/c1-2-20-14-10-8-12(9-11-14)15-17-18-16(21)19(15)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,21)
• InChIKey: GOPNKHVJOUIIHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02320602
• PubChem SID: 162042128
• PubChem CID: 740361

CALCULATED PROPERTIES

• Acid pKa: 7.882426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.220913
• LogD (pH = 7.4): 3.1030774
• Log P: 3.2227
• Molar Refractivity: 108.0191 cm^3
• Polarizability: 34.254803 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true