1-(4-nitrophenyl)-1H-1,2,3-triazole-4,5-dicarbohydrazide

• ChemBase ID: 33277
• Molecular Formular: C10H10N8O4
• Molecular Mass: 306.2376
• Monoisotopic Mass: 306.08250084
• SMILES: c1(c(n(nn1)c1ccc(cc1)[N+](=O)[O-])C(=O)NN)C(=O)NN
• Canonical SMILES: NNC(=O)c1c(nnn1c1ccc(cc1)[N+](=O)[O-])C(=O)NN
• InChI: InChI=1S/C10H10N8O4/c11-13-9(19)7-8(10(20)14-12)17(16-15-7)5-1-3-6(4-2-5)18(21)22/h1-4H,11-12H2,(H,13,19)(H,14,20)
• InChIKey: NZSNCBFZKKEOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1H-1,2,3-triazole-4,5-dicarbohydrazide
• IUPAC Traditional name: 1-(4-nitrophenyl)-1,2,3-triazole-4,5-dicarbohydrazide
• Synonyms: 1-(4-Nitrophenyl)-1H-1,2,3-triazole-4,5-dicarbohydrazide

Database IDs

• MDL Number: MFCD01433961
• PubChem SID: 160996584
• PubChem CID: 10357783

CALCULATED PROPERTIES

• Acid pKa: 10.71081
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.9681066
• LogD (pH = 7.4): -0.96784055
• Log P: -0.96764666
• Molar Refractivity: 76.7319 cm^3
• Polarizability: 27.172392 Å^3
• Polar Surface Area: 186.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false