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

• ChemBase ID: 282955
• Molecular Formular: C7H6F3N3O2
• Molecular Mass: 221.1366496
• Monoisotopic Mass: 221.04121111
• SMILES: c1(c(nnn1C1CC1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1nnn(c1C(F)(F)F)C1CC1
• InChI: InChI=1S/C7H6F3N3O2/c8-7(9,10)5-4(6(14)15)11-12-13(5)3-1-2-3/h3H,1-2H2,(H,14,15)
• InChIKey: NDECZUSNAWDZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602450
• PubChem SID: 180668486
• PubChem CID: 71697247

CALCULATED PROPERTIES

• Acid pKa: 2.894868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2303586
• LogD (pH = 7.4): -2.158749
• Log P: 1.3270774
• Molar Refractivity: 53.265 cm^3
• Polarizability: 15.063745 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.3

Product Information

• Purity: 95%