2-[3-(2-methylbutyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 393077
• Molecular Formular: C11H16F3N3O2
• Molecular Mass: 279.2588496
• Monoisotopic Mass: 279.11946143
• SMILES: n1(c(nc(n1)CC(CC)C)CC(F)(F)F)CC(=O)O
• Canonical SMILES: CCC(Cc1nn(c(n1)CC(F)(F)F)CC(=O)O)C
• InChI: InChI=1S/C11H16F3N3O2/c1-3-7(2)4-8-15-9(5-11(12,13)14)17(16-8)6-10(18)19/h7H,3-6H2,1-2H3,(H,18,19)
• InChIKey: KSIPZHODCAAECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylbutyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(2-methylbutyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(2-methylbutyl)-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8652983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1000788
• LogD (pH = 7.4): -0.5188502
• Log P: 2.7447221
• Molar Refractivity: 73.2221 cm^3
• Polarizability: 22.753801 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -2.99
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7