3-nitro-3H-[1,2,4]triazolo[3,4-c][1,2,4]triazole

• ChemBase ID: 76821
• Molecular Formular: C3H2N6O2
• Molecular Mass: 154.08698
• Monoisotopic Mass: 154.02392333
• SMILES: n12C(N=Nc1nnc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C1N=Nc2n1cnn2
• InChI: InChI=1S/C3H2N6O2/c10-9(11)3-7-6-2-5-4-1-8(2)3/h1,3H
• InChIKey: ZHDIWIXRSZUWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-3H-[1,2,4]triazolo[3,4-c][1,2,4]triazole
• IUPAC Traditional name: 3-nitro-3H-[1,2,4]triazolo[3,4-c][1,2,4]triazole
• Synonyms: 3-Nitro-3H-[1,2,4]triazolo[3,4-c][1,2,4]triazole

Database IDs

• MDL Number: MFCD00820595
• PubChem SID: 162041723
• PubChem CID: 3524305

CALCULATED PROPERTIES

• Acid pKa: 8.477815
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5051586
• LogD (pH = 7.4): 0.4707566
• Log P: 0.50562376
• Molar Refractivity: 35.0147 cm^3
• Polarizability: 11.36862 Å^3
• Polar Surface Area: 101.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant