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

• ChemBase ID: 268375
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: n1nc(cn1C)C=O
• Canonical SMILES: Cn1cc(nn1)C=O
• InChI: InChI=1S/C4H5N3O/c1-7-2-4(3-8)5-6-7/h2-3H,1H3
• InChIKey: FRJSHBUKQSGJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16681-69-9
• MDL Number: MFCD10696345
• PubChem SID: 164324285
• PubChem CID: 14313438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40727526
• LogD (pH = 7.4): 0.4072755
• Log P: 0.4072755
• Molar Refractivity: 39.5172 cm^3
• Polarizability: 10.010774 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.598

Product Information

• Purity: 95%; 98%