1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 244175
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: c1(ncon1)C(=O)N
• Canonical SMILES: NC(=O)c1nocn1
• InChI: InChI=1S/C3H3N3O2/c4-2(7)3-5-1-8-6-3/h1H,(H2,4,7)
• InChIKey: LTWSKQYBNYYNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 1,2,4-oxadiazole-3-carboxamide
• Synonyms: 1,2,4-oxadiazole-3-carboxamide

Database IDs

• MDL Number: MFCD19208306
• PubChem SID: 164300085
• PubChem CID: 22480816

CALCULATED PROPERTIES

• Acid pKa: 12.231142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76016885
• LogD (pH = 7.4): -0.76017296
• Log P: -0.7601688
• Molar Refractivity: 25.4134 cm^3
• Polarizability: 8.566021 Å^3
• Polar Surface Area: 82.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): -0.897

Product Information

• Purity: 95%