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

• ChemBase ID: 54304
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(C(=O)NN)nc(on1)c1ccccc1
• Canonical SMILES: NNC(=O)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C9H8N4O2/c10-12-8(14)7-11-9(15-13-7)6-4-2-1-3-5-6/h1-5H,10H2,(H,12,14)
• InChIKey: BZYHKQDFVPBUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,2,4-oxadiazole-3-carbohydrazide
• IUPAC Traditional name: 5-phenyl-1,2,4-oxadiazole-3-carbohydrazide
• Synonyms: 5-Phenyl-[1,2,4]oxadiazole-3-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD10568305
• PubChem SID: 162059067
• PubChem CID: 51064051

CALCULATED PROPERTIES

• Acid pKa: 13.0759325
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1577433
• LogD (pH = 7.4): 1.1580408
• Log P: 1.1580454
• Molar Refractivity: 64.9991 cm^3
• Polarizability: 20.029882 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%