3-methyl-1,2,4-oxadiazole-5-carbohydrazide

• ChemBase ID: 59199
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: o1c(nc(n1)C)C(=O)NN
• Canonical SMILES: Cc1nc(on1)C(=O)NN
• InChI: InChI=1S/C4H6N4O2/c1-2-6-4(10-8-2)3(9)7-5/h5H2,1H3,(H,7,9)
• InChIKey: QBHWZTHKHVEAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,4-oxadiazole-5-carbohydrazide
• IUPAC Traditional name: 3-methyl-1,2,4-oxadiazole-5-carbohydrazide
• Synonyms: 3-Methyl-1,2,4-oxadiazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD18064579
• PubChem SID: 162063962
• PubChem CID: 21498805

CALCULATED PROPERTIES

• Acid pKa: 11.551204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6855589
• LogD (pH = 7.4): -0.6853255
• Log P: -0.68529415
• Molar Refractivity: 34.3382 cm^3
• Polarizability: 11.708011 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false