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

• ChemBase ID: 230336
• Molecular Formular: C16H14FN3S
• Molecular Mass: 299.3658632
• Monoisotopic Mass: 299.08924668
• SMILES: n1(c(nnc1S)c1c(F)cccc1)CCc1ccccc1
• Canonical SMILES: Fc1ccccc1c1nnc(n1CCc1ccccc1)S
• InChI: InChI=1S/C16H14FN3S/c17-14-9-5-4-8-13(14)15-18-19-16(21)20(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,21)
• InChIKey: ARNMRQBSYYUBRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(2-Fluoro-phenyl)-4-phenethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03651670
• PubChem SID: 164286246
• PubChem CID: 2196060

CALCULATED PROPERTIES

• Acid pKa: 7.782925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.07386
• LogD (pH = 7.4): 3.93228
• Log P: 4.076064
• Molar Refractivity: 96.2944 cm^3
• Polarizability: 32.373524 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.084

Product Information

• Purity: 95%