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

• ChemBase ID: 76767
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: n1nc(cn1CC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Cn1nnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H6N4O3/c1-4(10)2-8-3-5(6-7-8)9(11)12/h3H,2H2,1H3
• InChIKey: ALOPAILOUCVCQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00459726
• PubChem SID: 162041670
• PubChem CID: 1377861

CALCULATED PROPERTIES

• Acid pKa: 17.98223
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.36228055
• LogD (pH = 7.4): 0.36228058
• Log P: 0.36228058
• Molar Refractivity: 50.5923 cm^3
• Polarizability: 14.003398 Å^3
• Polar Surface Area: 93.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant