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

• ChemBase ID: 803203
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: n1nc([nH]c1C)C=O
• Canonical SMILES: Cc1nnc([nH]1)C=O
• InChI: InChI=1S/C4H5N3O/c1-3-5-4(2-8)7-6-3/h2H,1H3,(H,5,6,7)
• InChIKey: TXNWXXKJPZYOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56804-98-9

CALCULATED PROPERTIES

• Acid pKa: 8.216201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6047883
• LogD (pH = 7.4): -0.6575631
• Log P: -0.6038711
• Molar Refractivity: 29.7177 cm^3
• Polarizability: 10.018835 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%