1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 775558
• Molecular Formular: C11H8F3N3O2
• Molecular Mass: 271.1953296
• Monoisotopic Mass: 271.05686117
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)8-4-2-1-3-7(8)5-17-6-9(10(18)19)15-16-17/h1-4,6H,5H2,(H,18,19)
• InChIKey: XFTGAFUFSRGGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0239537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2251047
• LogD (pH = 7.4): -0.8057188
• Log P: 2.6659849
• Molar Refractivity: 70.7889 cm^3
• Polarizability: 21.349323 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.58
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4