diphenyl-1H-1,2,4-triazole-3-carbohydrazide

• ChemBase ID: 231885
• Molecular Formular: C15H13N5O
• Molecular Mass: 279.29662
• Monoisotopic Mass: 279.11201006
• SMILES: c1(nc(n(n1)c1ccccc1)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1nc(n(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H13N5O/c16-18-15(21)13-17-14(11-7-3-1-4-8-11)20(19-13)12-9-5-2-6-10-12/h1-10H,16H2,(H,18,21)
• InChIKey: SZMLCDPIFRXCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1H-1,2,4-triazole-3-carbohydrazide
• IUPAC Traditional name: diphenyl-1,2,4-triazole-3-carbohydrazide
• Synonyms: 1,5-Diphenyl-1H-[1,2,4]triazole-3-carboxylic acid hydrazide

Database IDs

• CAS Number: 92555-70-9
• MDL Number: MFCD04610257
• PubChem SID: 164287795
• PubChem CID: 2451355

CALCULATED PROPERTIES

• Acid pKa: 12.50887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6887708
• LogD (pH = 7.4): 2.6891334
• Log P: 2.689141
• Molar Refractivity: 91.9188 cm^3
• Polarizability: 31.067587 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.714

Product Information

• Purity: 95%