3-(azidomethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 72180
• Molecular Formular: C5H6N6O2
• Molecular Mass: 182.14014
• Monoisotopic Mass: 182.05522346
• SMILES: c1(nc(no1)CN=[N+]=[N-])C(=O)NC
• Canonical SMILES: [N-]=[N+]=NCc1noc(n1)C(=O)NC
• InChI: InChI=1S/C5H6N6O2/c1-7-4(12)5-9-3(10-13-5)2-8-11-6/h2H2,1H3,(H,7,12)
• InChIKey: QLGYNJNDMJQRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azidomethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-(azidomethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-(Azidomethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

Database IDs

• PubChem SID: 162104265
• PubChem CID: 71300023

CALCULATED PROPERTIES

• Acid pKa: 11.609817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3958575
• LogD (pH = 7.4): -0.39588168
• Log P: -0.30655605
• Molar Refractivity: 42.7455 cm^3
• Polarizability: 14.566636 Å^3
• Polar Surface Area: 97.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT