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

• ChemBase ID: 803230
• Molecular Formular: C4H2F3N3O2
• Molecular Mass: 181.0727896
• Monoisotopic Mass: 181.00991098
• SMILES: n1nc([nH]c1C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nnc([nH]1)C(F)(F)F
• InChI: InChI=1S/C4H2F3N3O2/c5-4(6,7)3-8-1(2(11)12)9-10-3/h(H,11,12)(H,8,9,10)
• InChIKey: LFQNIGPMFGXDDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.7712195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8736084
• LogD (pH = 7.4): -4.147038
• Log P: 0.1848453
• Molar Refractivity: 31.4133 cm^3
• Polarizability: 10.608146 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%