1-(4-nitro-2H-1,2,3-triazol-2-yl)propan-2-one

• ChemBase ID: 76766
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: n1(CC(=O)C)ncc(n1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Cn1ncc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C5H6N4O3/c1-4(10)3-8-6-2-5(7-8)9(11)12/h2H,3H2,1H3
• InChIKey: BSLLMBYARPJUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitro-2H-1,2,3-triazol-2-yl)propan-2-one
• IUPAC Traditional name: 1-(4-nitro-1,2,3-triazol-2-yl)propan-2-one
• Synonyms: 1-(4-Nitro-2H-1,2,3-triazol-2-yl)acetone; 4-Nitro-2-(2-oxopropyl)-2H-1,2,3-triazole

Database IDs

• MDL Number: MFCD00459727
• PubChem SID: 162041669
• PubChem CID: 1415482

CALCULATED PROPERTIES

• Acid pKa: 17.803719
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0674563
• LogD (pH = 7.4): 0.067456305
• Log P: 0.067456305
• Molar Refractivity: 51.1639 cm^3
• Polarizability: 13.996564 Å^3
• Polar Surface Area: 93.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant