3-nitro-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 76815
• Molecular Formular: C2H2N4O3
• Molecular Mass: 130.06228
• Monoisotopic Mass: 130.01268994
• SMILES: [nH]1nc([N+](=O)[O-])[nH]c1=O
• Canonical SMILES: [O-][N+](=O)c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7)
• InChIKey: QJTIRVUEVSKJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-nitro-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 2,4-Dihydro-5-nitro-3H-1,2,4-triazol-3-one

Database IDs

• MDL Number: MFCD00511298
• PubChem SID: 162041717
• PubChem CID: 3453883

CALCULATED PROPERTIES

• Acid pKa: 7.287309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65327877
• LogD (pH = 7.4): 0.33914286
• Log P: 0.6597763
• Molar Refractivity: 24.6332 cm^3
• Polarizability: 9.112524 Å^3
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant