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

• ChemBase ID: 233799
• Molecular Formular: C16H12FN3O2S
• Molecular Mass: 329.3487832
• Monoisotopic Mass: 329.06342586
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1ccccc1F
• InChI: InChI=1S/C16H12FN3O2S/c17-13-9-5-4-8-12(13)15-18-19-16(23-10-14(21)22)20(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,21,22)
• InChIKey: BHIQFICHYPJIOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04623107
• PubChem SID: 164289709
• PubChem CID: 2397109

CALCULATED PROPERTIES

• Acid pKa: 4.033652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5819439
• LogD (pH = 7.4): -0.13454714
• Log P: 3.0607
• Molar Refractivity: 108.005 cm^3
• Polarizability: 33.73749 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.909

Product Information

• Purity: 95%