2-{[5-(2-fluorophenyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 233222
• Molecular Formular: C16H11F2N3O2S
• Molecular Mass: 347.3392464
• Monoisotopic Mass: 347.05400405
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccc(cc1)F)c1c(F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)F)c1ccccc1F
• InChI: InChI=1S/C16H11F2N3O2S/c17-10-5-7-11(8-6-10)21-15(12-3-1-2-4-13(12)18)19-20-16(21)24-9-14(22)23/h1-8H,9H2,(H,22,23)
• InChIKey: QJNLVEQHAPFSMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(2-fluorophenyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(2-fluorophenyl)-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[5-(2-fluorophenyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD04635913
• PubChem SID: 164289132
• PubChem CID: 2452294

CALCULATED PROPERTIES

• Acid pKa: 3.882332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5752945
• LogD (pH = 7.4): -0.09097683
• Log P: 3.2002
• Molar Refractivity: 108.2214 cm^3
• Polarizability: 33.45151 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.054

Product Information

• Purity: 95%