5-ethyl-4H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 803228
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1nc([nH]c1CC)C(=O)O
• Canonical SMILES: CCc1nnc([nH]1)C(=O)O
• InChI: InChI=1S/C5H7N3O2/c1-2-3-6-4(5(9)10)8-7-3/h2H2,1H3,(H,9,10)(H,6,7,8)
• InChIKey: YCSCQSNFOLNMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-ethyl-4H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-ETHYL-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1818085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6018536
• LogD (pH = 7.4): -3.6560473
• Log P: -0.45560545
• Molar Refractivity: 35.03 cm^3
• Polarizability: 12.362058 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%