methyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate

• ChemBase ID: 34975
• Molecular Formular: C5H6N4O4
• Molecular Mass: 186.12554
• Monoisotopic Mass: 186.03890469
• SMILES: c1(ncn(n1)CC(=O)OC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nn(cn1)CC(=O)OC
• InChI: InChI=1S/C5H6N4O4/c1-13-4(10)2-8-3-6-5(7-8)9(11)12/h3H,2H2,1H3
• InChIKey: XBISXCYXLGZZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate
• Synonyms: Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate

Database IDs

• CAS Number: 70965-23-0
• MDL Number: MFCD01027023
• PubChem SID: 160998282
• PubChem CID: 331111

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.04276619
• LogD (pH = 7.4): -0.04276619
• Log P: -0.04276619
• Molar Refractivity: 52.2599 cm^3
• Polarizability: 14.795696 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false