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

• ChemBase ID: 254815
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: n1(c(nnc1NN)c1ccccc1)C
• Canonical SMILES: NNc1nnc(n1C)c1ccccc1
• InChI: InChI=1S/C9H11N5/c1-14-8(12-13-9(14)11-10)7-5-3-2-4-6-7/h2-6H,10H2,1H3,(H,11,13)
• InChIKey: PTICRJHPJJHINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660925
• PubChem SID: 164310725
• PubChem CID: 16767598

CALCULATED PROPERTIES

• Acid pKa: 19.460785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1902765
• LogD (pH = 7.4): 1.2182941
• Log P: 1.2186631
• Molar Refractivity: 68.4073 cm^3
• Polarizability: 20.849104 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%