3-nitro-5-(3-nitro-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole

• ChemBase ID: 37009
• Molecular Formular: C4H2N8O4
• Molecular Mass: 226.10988
• Monoisotopic Mass: 226.01990058
• SMILES: [nH]1c(nc(n1)[N+](=O)[O-])c1[nH]nc(n1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nc([nH]n1)c1[nH]nc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C4H2N8O4/c13-11(14)3-5-1(7-9-3)2-6-4(10-8-2)12(15)16/h(H,5,7,9)(H,6,8,10)
• InChIKey: AHXZYSSGVZAEPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-5-(3-nitro-1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-nitro-5-(5-nitro-2H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole
• Synonyms: 5,5'-Dinitro-2H,2'H-3,3'-bi-1,2,4-triazole

Database IDs

• MDL Number: MFCD00819324
• PubChem SID: 161000316
• PubChem CID: 4006968

CALCULATED PROPERTIES

• Acid pKa: 5.9839883
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.72625935
• LogD (pH = 7.4): -0.79760444
• Log P: 0.8484301
• Molar Refractivity: 71.3894 cm^3
• Polarizability: 16.241392 Å^3
• Polar Surface Area: 174.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false