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

• ChemBase ID: 256790
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: n1(c(nnc1C)NN)c1ccccc1
• Canonical SMILES: NNc1nnc(n1c1ccccc1)C
• InChI: InChI=1S/C9H11N5/c1-7-12-13-9(11-10)14(7)8-5-3-2-4-6-8/h2-6H,10H2,1H3,(H,11,13)
• InChIKey: KJRVPEQUBAHPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099476
• PubChem SID: 164312700
• PubChem CID: 39869675

CALCULATED PROPERTIES

• Acid pKa: 19.766676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.30511963
• LogD (pH = 7.4): 0.33411857
• Log P: 0.3345
• Molar Refractivity: 67.8433 cm^3
• Polarizability: 20.857 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%