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

• ChemBase ID: 253413
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: c1(oc(nn1)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C9H8N4O2/c10-11-7(14)9-13-12-8(15-9)6-4-2-1-3-5-6/h1-5H,10H2,(H,11,14)
• InChIKey: SVYAUJBFTYCAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00176931
• PubChem SID: 164309323
• PubChem CID: 13407484

CALCULATED PROPERTIES

• Acid pKa: 12.202672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08912645
• LogD (pH = 7.4): -0.088844456
• Log P: -0.088834725
• Molar Refractivity: 65.1249 cm^3
• Polarizability: 20.029953 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.463

Product Information

• Purity: 95%