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

• ChemBase ID: 266563
• Molecular Formular: C13H10F3N3O2
• Molecular Mass: 297.2326096
• Monoisotopic Mass: 297.07251124
• SMILES: c1(c(n(nn1)c1cc(C(F)(F)F)ccc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N3O2/c14-13(15,16)8-2-1-3-9(6-8)19-11(7-4-5-7)10(12(20)21)17-18-19/h1-3,6-7H,4-5H2,(H,20,21)
• InChIKey: CMHWCWFZBTYURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10006870
• PubChem SID: 164322473
• PubChem CID: 24278259

CALCULATED PROPERTIES

• Acid pKa: 3.0350852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7920342
• LogD (pH = 7.4): -0.24751285
• Log P: 3.2228007
• Molar Refractivity: 67.9777 cm^3
• Polarizability: 24.84552 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.452

Product Information

• Purity: 95%