1-benzyl-3-chloro-5-hydrazinyl-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 124418
• Molecular Formular: C9H11Cl2N5
• Molecular Mass: 260.12314
• Monoisotopic Mass: 259.03915074
• SMILES: n1c(n(nc1Cl)Cc1ccccc1)NN.Cl
• Canonical SMILES: NNc1nc(nn1Cc1ccccc1)Cl.Cl
• InChI: InChI=1S/C9H10ClN5.ClH/c10-8-12-9(13-11)15(14-8)6-7-4-2-1-3-5-7;/h1-5H,6,11H2,(H,12,13,14);1H
• InChIKey: IHEXTZTXYRBTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218771
• PubChem CID: 51051986

CALCULATED PROPERTIES

• Acid pKa: 18.542553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3976357
• LogD (pH = 7.4): 2.423167
• Log P: 2.4235022
• Molar Refractivity: 73.4267 cm^3
• Polarizability: 22.206804 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl