4-amino-N-ethyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 76680
• Molecular Formular: C5H8N4O2
• Molecular Mass: 156.14262
• Monoisotopic Mass: 156.06472552
• SMILES: n1c(C(=O)NCC)c(no1)N
• Canonical SMILES: CCNC(=O)c1nonc1N
• InChI: InChI=1S/C5H8N4O2/c1-2-7-5(10)3-4(6)9-11-8-3/h2H2,1H3,(H2,6,9)(H,7,10)
• InChIKey: SHEMHFLPXQDCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-ethyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-amino-N-ethyl-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-Amino-N-ethyl-1,2,5-oxadiazole-3-carboxamide

Database IDs

• MDL Number: MFCD03990533
• PubChem SID: 162041584
• PubChem CID: 1415478

CALCULATED PROPERTIES

• Acid pKa: 11.368897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20540322
• LogD (pH = 7.4): -0.20544405
• Log P: -0.20540269
• Molar Refractivity: 39.7942 cm^3
• Polarizability: 13.314789 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant