1-[(4-hydrazinylphenyl)methyl]-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 798688
• Molecular Formular: C9H12ClN5
• Molecular Mass: 225.67808
• Monoisotopic Mass: 225.07812309
• SMILES: Cl.n1(ncnc1)Cc1ccc(cc1)NN
• Canonical SMILES: NNc1ccc(cc1)Cn1ncnc1.Cl
• InChI: InChI=1S/C9H11N5.ClH/c10-13-9-3-1-8(2-4-9)5-14-7-11-6-12-14;/h1-4,6-7,13H,5,10H2;1H
• InChIKey: WTSGWKNUHMEHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydrazinylphenyl)methyl]-1H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 1-[(4-hydrazinylphenyl)methyl]-1,2,4-triazole hydrochloride
• Synonyms: 1-((4-hydrazinophenyl)methyl)-1h-1,2,4-triazole hydrochloride

Database IDs

• CAS Number: 154748-67-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60297865
• LogD (pH = 7.4): 0.82694924
• Log P: 0.83070195
• Molar Refractivity: 68.4548 cm^3
• Polarizability: 20.170105 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%