4-benzyl-3-hydrazinyl-5-phenyl-4H-1,2,4-triazole

• ChemBase ID: 256789
• Molecular Formular: C15H15N5
• Molecular Mass: 265.3131
• Monoisotopic Mass: 265.13274551
• SMILES: n1(c(nnc1NN)c1ccccc1)Cc1ccccc1
• Canonical SMILES: NNc1nnc(n1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H15N5/c16-17-15-19-18-14(13-9-5-2-6-10-13)20(15)11-12-7-3-1-4-8-12/h1-10H,11,16H2,(H,17,19)
• InChIKey: RGYURIDFEWSRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-hydrazinyl-5-phenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 4-benzyl-3-hydrazinyl-5-phenyl-1,2,4-triazole
• Synonyms: 4-benzyl-3-hydrazino-5-phenyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD11099475
• PubChem SID: 164312699
• PubChem CID: 39869673

CALCULATED PROPERTIES

• Acid pKa: 19.310417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9152112
• LogD (pH = 7.4): 2.9427733
• Log P: 2.9431362
• Molar Refractivity: 93.0199 cm^3
• Polarizability: 30.462915 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.144

Product Information

• Purity: 95%