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

• ChemBase ID: 58317
• Molecular Formular: C4H6N4O2
• Molecular Mass: 142.11604
• Monoisotopic Mass: 142.04907545
• SMILES: n1c(c(no1)C(=O)NN)C
• Canonical SMILES: Cc1nonc1C(=O)NN
• InChI: InChI=1S/C4H6N4O2/c1-2-3(4(9)6-5)8-10-7-2/h5H2,1H3,(H,6,9)
• InChIKey: AGRMGGWFFPBODC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01725759
• PubChem SID: 162063080
• PubChem CID: 36181

CALCULATED PROPERTIES

• Acid pKa: 11.319374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3668664
• LogD (pH = 7.4): -1.3665744
• Log P: -1.3665239
• Molar Refractivity: 34.2106 cm^3
• Polarizability: 11.709981 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