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

• ChemBase ID: 642638
• Molecular Formular: C15H14F3N3O2S
• Molecular Mass: 357.3507696
• Monoisotopic Mass: 357.07588236
• SMILES: n1(c(nnc1SCC(=O)O)C1CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)C1CCC1
• InChI: InChI=1S/C15H14F3N3O2S/c16-15(17,18)10-6-1-2-7-11(10)21-13(9-4-3-5-9)19-20-14(21)24-8-12(22)23/h1-2,6-7,9H,3-5,8H2,(H,22,23)
• InChIKey: CONJBVKGZNNXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.06774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.031099
• LogD (pH = 7.4): 0.3585333
• Log P: 3.4803534
• Molar Refractivity: 95.1016 cm^3
• Polarizability: 31.545485 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -3.83
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5