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

• ChemBase ID: 233644
• Molecular Formular: C16H14FN3OS
• Molecular Mass: 315.3652632
• Monoisotopic Mass: 315.0841613
• SMILES: n1(c(nnc1S)c1ccc(cc1)OCC)c1c(F)cccc1
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(n1c1ccccc1F)S
• InChI: InChI=1S/C16H14FN3OS/c1-2-21-12-9-7-11(8-10-12)15-18-19-16(22)20(15)14-6-4-3-5-13(14)17/h3-10H,2H2,1H3,(H,19,22)
• InChIKey: LOAGSXQDALKPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655018
• PubChem SID: 164289554
• PubChem CID: 5018392

CALCULATED PROPERTIES

• Acid pKa: 7.5477476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3583968
• LogD (pH = 7.4): 3.1373816
• Log P: 3.3622
• Molar Refractivity: 108.2355 cm^3
• Polarizability: 33.8811 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.457

Product Information

• Purity: 95%