1-[4-(difluoromethoxy)phenyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 272472
• Molecular Formular: C11H9F2N3O3
• Molecular Mass: 269.2042664
• Monoisotopic Mass: 269.0611976
• SMILES: c1(nnn(c1C)c1ccc(OC(F)F)cc1)C(=O)O
• Canonical SMILES: FC(Oc1ccc(cc1)n1nnc(c1C)C(=O)O)F
• InChI: InChI=1S/C11H9F2N3O3/c1-6-9(10(17)18)14-15-16(6)7-2-4-8(5-3-7)19-11(12)13/h2-5,11H,1H3,(H,17,18)
• InChIKey: GWJAQUCLJNJITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)phenyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[4-(difluoromethoxy)phenyl]-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[4-(difluoromethoxy)phenyl]-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD09260343
• PubChem SID: 164328382
• PubChem CID: 43145918

CALCULATED PROPERTIES

• Acid pKa: 2.8477128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0905964
• LogD (pH = 7.4): -0.7998947
• Log P: 2.69027
• Molar Refractivity: 61.2827 cm^3
• Polarizability: 22.823425 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.238

Product Information

• Purity: 95%