5-ethyl-4H-1,2,4-triazole-3-carbaldehyde

• ChemBase ID: 803204
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1nc([nH]c1CC)C=O
• Canonical SMILES: CCc1nnc([nH]1)C=O
• InChI: InChI=1S/C5H7N3O/c1-2-4-6-5(3-9)8-7-4/h3H,2H2,1H3,(H,6,7,8)
• InChIKey: FQKAAHZMBZIOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4H-1,2,4-triazole-3-carbaldehyde
• IUPAC Traditional name: 5-ethyl-4H-1,2,4-triazole-3-carbaldehyde
• Synonyms: 5-ETHYL-4H-1,2,4-TRIAZOLE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 8.092252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09554049
• LogD (pH = 7.4): 0.0270019
• Log P: 0.09666473
• Molar Refractivity: 34.3446 cm^3
• Polarizability: 11.835948 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%