5-(4-aminophenyl)-5-methyl-2-phenyl-1,2,4-triazolidin-3-one

• ChemBase ID: 39600
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: N1C(=O)N(NC1(c1ccc(N)cc1)C)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)C1(C)NC(=O)N(N1)c1ccccc1
• InChI: InChI=1S/C15H16N4O/c1-15(11-7-9-12(16)10-8-11)17-14(20)19(18-15)13-5-3-2-4-6-13/h2-10,18H,16H2,1H3,(H,17,20)
• InChIKey: RZDXPXDNFYKSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-aminophenyl)-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
• IUPAC Traditional name: 5-(4-aminophenyl)-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
• Synonyms: 5-(4-Aminophenyl)-5-methyl-2-phenyl-1,2,4-triazolan-3-one

Database IDs

• MDL Number: MFCD00140480
• PubChem SID: 161002907
• PubChem CID: 2764930

CALCULATED PROPERTIES

• Acid pKa: 14.669986
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9476655
• LogD (pH = 7.4): 1.966396
• Log P: 1.9666401
• Molar Refractivity: 88.6286 cm^3
• Polarizability: 29.60714 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 200 °C; 197-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%