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

• ChemBase ID: 235498
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: n1n(c(cn1)C=O)C
• Canonical SMILES: O=Cc1cnnn1C
• InChI: InChI=1S/C4H5N3O/c1-7-4(3-8)2-5-6-7/h2-3H,1H3
• InChIKey: VFAQDMYUCHBIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 202931-88-2
• MDL Number: MFCD10696346
• PubChem SID: 164291408
• PubChem CID: 21187507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.34726712
• LogD (pH = 7.4): -0.3472665
• Log P: -0.3472665
• Molar Refractivity: 39.7799 cm^3
• Polarizability: 10.009817 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.598

Product Information

• Purity: 95%; 98%