3-(aminomethyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 308837
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: c1(nc(no1)CN)C(=O)N
• Canonical SMILES: NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C4H6N4O2/c5-1-2-7-4(3(6)9)10-8-2/h1,5H2,(H2,6,9)
• InChIKey: DSIKZRFPXIAGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-(aminomethyl)-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-(aminomethyl)-1,2,4-oxadiazole-5-carboxamide

Database IDs

• CAS Number: 1211735-02-2
• MDL Number: MFCD12198493

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0658872
• LogD (pH = 7.4): -1.6203089
• Log P: -1.4317956
• Molar Refractivity: 33.2138 cm^3
• Polarizability: 11.863832 Å^3
• Polar Surface Area: 108.03 Å^2