1-methyl-3-nitro-1H-1,2,4-triazole

• ChemBase ID: 122305
• Molecular Formular: C3H4N4O2
• Molecular Mass: 128.08946
• Monoisotopic Mass: 128.03342539
• SMILES: c1(ncn(n1)C)[N+](=O)[O-]
• Canonical SMILES: Cn1cnc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C3H4N4O2/c1-6-2-4-3(5-6)7(8)9/h2H,1H3
• InChIKey: DOEWLMFVRWMCGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-nitro-1H-1,2,4-triazole
• IUPAC Traditional name: 1-methyl-3-nitro-1,2,4-triazole
• Synonyms: 1-methyl-3-nitro-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162216658
• PubChem CID: 117828

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33335644
• LogD (pH = 7.4): 0.33335644
• Log P: 0.33335644
• Molar Refractivity: 41.4062 cm^3
• Polarizability: 10.154874 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true