3,4-dimethyl-5-{2-[(4-nitrophenyl)methylidene]hydrazin-1-yl}-4H-1,2,4-triazole hydrochloride

• ChemBase ID: 83747
• Molecular Formular: C11H13ClN6O2
• Molecular Mass: 296.71292
• Monoisotopic Mass: 296.07885137
• SMILES: n1(c(nnc1C)N/N=C/c1ccc(cc1)[N+](=O)[O-])C.Cl
• Canonical SMILES: Cc1nnc(n1C)N/N=C/c1ccc(cc1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C11H12N6O2.ClH/c1-8-13-15-11(16(8)2)14-12-7-9-3-5-10(6-4-9)17(18)19;/h3-7H,1-2H3,(H,14,15);1H
• InChIKey: XTYHJPARWVMKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-5-{2-[(4-nitrophenyl)methylidene]hydrazin-1-yl}-4H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 3,4-dimethyl-5-{2-[(4-nitrophenyl)methylidene]hydrazin-1-yl}-1,2,4-triazole hydrochloride
• Synonyms: 4-Nitrobenzaldehyde 1-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)hydrazone hydrochloride

Database IDs

• MDL Number: MFCD00179299
• PubChem SID: 162070864
• PubChem CID: 44118983

CALCULATED PROPERTIES

• Acid pKa: 13.730982
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5617352
• LogD (pH = 7.4): 1.6647497
• Log P: 1.692666
• Molar Refractivity: 73.6861 cm^3
• Polarizability: 25.016623 Å^3
• Polar Surface Area: 100.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant