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

• ChemBase ID: 582550
• Molecular Formular: C15H10F3N3O3S
• Molecular Mass: 369.3184096
• Monoisotopic Mass: 369.03949686
• SMILES: n1(c(nnc1SCC(=O)O)c1occc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)c1ccco1
• InChI: InChI=1S/C15H10F3N3O3S/c16-15(17,18)9-4-1-2-5-10(9)21-13(11-6-3-7-24-11)19-20-14(21)25-8-12(22)23/h1-7H,8H2,(H,22,23)
• InChIKey: IKBSAKOXPOYCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.1532 cm^3
• Polarizability: 32.15215 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.5349975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2093925
• LogD (pH = 7.4): 0.43744355
• Log P: 3.2179406

供应商提供(Chembridge)

• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.1