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

• ChemBase ID: 282954
• Molecular Formular: C7H8F3N3O2
• Molecular Mass: 223.1525296
• Monoisotopic Mass: 223.05686117
• SMILES: c1(c(nnn1C(C)C)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1nnn(c1C(F)(F)F)C(C)C
• InChI: InChI=1S/C7H8F3N3O2/c1-3(2)13-5(7(8,9)10)4(6(14)15)11-12-13/h3H,1-2H3,(H,14,15)
• InChIKey: IWSZDSRUSDIUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19272506
• PubChem SID: 180668485
• PubChem CID: 71695480

CALCULATED PROPERTIES

• Acid pKa: 2.8949213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9224933
• LogD (pH = 7.4): -1.8509256
• Log P: 1.6348958
• Molar Refractivity: 55.2212 cm^3
• Polarizability: 15.718413 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.554

Product Information

• Purity: 95%