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

• ChemBase ID: 239669
• Molecular Formular: C16H14FN3OS
• Molecular Mass: 315.3652632
• Monoisotopic Mass: 315.0841613
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)F
• InChI: InChI=1S/C16H14FN3OS/c1-2-21-14-9-7-13(8-10-14)20-15(18-19-16(20)22)11-3-5-12(17)6-4-11/h3-10H,2H2,1H3,(H,19,22)
• InChIKey: DOZGNOHIPYMKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364209
• PubChem SID: 164295579
• PubChem CID: 16637034

CALCULATED PROPERTIES

• Acid pKa: 7.6026945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3588428
• LogD (pH = 7.4): 3.1583765
• Log P: 3.3622
• Molar Refractivity: 108.2355 cm^3
• Polarizability: 33.87217 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.73

Product Information

• Purity: 95%