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

• ChemBase ID: 310768
• Molecular Formular: C6H8N4O3
• Molecular Mass: 184.15272
• Monoisotopic Mass: 184.05964014
• SMILES: c1(ncn(n1)CCC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)CCn1cnc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C6H8N4O3/c1-5(11)2-3-9-4-7-6(8-9)10(12)13/h4H,2-3H2,1H3
• InChIKey: TVOPQTRZSBLUNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitro-1H-1,2,4-triazol-1-yl)butan-2-one
• IUPAC Traditional name: 4-(3-nitro-1,2,4-triazol-1-yl)butan-2-one
• Synonyms: 4-(3-nitro-1H-1,2,4-triazol-1-yl)butan-2-one

Database IDs

• CAS Number: 60728-92-9
• MDL Number: MFCD03826478

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.377978
• LogD (pH = 7.4): 0.377978
• Log P: 0.377978
• Molar Refractivity: 54.7371 cm^3
• Polarizability: 15.805151 Å^3
• Polar Surface Area: 90.92 Å^2