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

• ChemBase ID: 56044
• Molecular Formular: C3H5N5O2
• Molecular Mass: 143.1041
• Monoisotopic Mass: 143.04432443
• SMILES: n1c(c(no1)C(=O)NN)N
• Canonical SMILES: NNC(=O)c1nonc1N
• InChI: InChI=1S/C3H5N5O2/c4-2-1(3(9)6-5)7-10-8-2/h5H2,(H2,4,8)(H,6,9)
• InChIKey: ASQCREDXLDLPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00508456
• PubChem SID: 162060807
• PubChem CID: 543041

CALCULATED PROPERTIES

• Acid pKa: 11.042899
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.08267
• LogD (pH = 7.4): -1.0824538
• Log P: -1.0823624
• Molar Refractivity: 34.633 cm^3
• Polarizability: 11.163839 Å^3
• Polar Surface Area: 120.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false