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

• ChemBase ID: 233227
• Molecular Formular: C16H11F2N3O2S
• Molecular Mass: 347.3392464
• Monoisotopic Mass: 347.05400405
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)F)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)F)c1ccc(cc1)F
• InChI: InChI=1S/C16H11F2N3O2S/c17-11-3-1-10(2-4-11)15-19-20-16(24-9-14(22)23)21(15)13-7-5-12(18)6-8-13/h1-8H,9H2,(H,22,23)
• InChIKey: XPUIWOLBUFCGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04635914
• PubChem SID: 164289137
• PubChem CID: 2452296

CALCULATED PROPERTIES

• Acid pKa: 3.753189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4486969
• LogD (pH = 7.4): -0.16349106
• Log P: 3.2002
• Molar Refractivity: 108.2214 cm^3
• Polarizability: 33.443302 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%