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

• ChemBase ID: 311039
• Molecular Formular: C5H6N4O3
• Molecular Mass: 170.12614
• Monoisotopic Mass: 170.04399007
• SMILES: c1(ncn(n1)CC(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Cn1cnc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C5H6N4O3/c1-4(10)2-8-3-6-5(7-8)9(11)12/h3H,2H2,1H3
• InChIKey: LSBLHAUYFVFQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60728-89-4
• MDL Number: MFCD00459728

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14096527
• LogD (pH = 7.4): 0.14096527
• Log P: 0.14096527
• Molar Refractivity: 50.0377 cm^3
• Polarizability: 14.006603 Å^3
• Polar Surface Area: 90.92 Å^2