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

• ChemBase ID: 310502
• Molecular Formular: C3H3N3O
• Molecular Mass: 97.07542
• Monoisotopic Mass: 97.02761173
• SMILES: n1ncc([nH]1)C=O
• Canonical SMILES: O=Cc1cnn[nH]1
• InChI: InChI=1S/C3H3N3O/c7-2-3-1-4-6-5-3/h1-2H,(H,4,5,6)
• InChIKey: MOLKLIYWXFEEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16681-68-8
• MDL Number: MFCD06739016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50440836
• LogD (pH = 7.4): -1.2836704
• Log P: -0.47094256
• Molar Refractivity: 24.5639 cm^3
• Polarizability: 8.274086 Å^3
• Polar Surface Area: 58.64 Å^2
• Acid pKa: 6.5847306
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%