3-methyl-7-nitro-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 292715
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: Cc1nnc2cc(ccn12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccn2c(c1)nnc2C
• InChI: InChI=1S/C7H6N4O2/c1-5-8-9-7-4-6(11(12)13)2-3-10(5)7/h2-4H,1H3
• InChIKey: ARTGYMTUPCCBDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-nitro-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 3-methyl-7-nitro-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 3-Methyl-7-nitro-[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 1214900-91-0
• PubChem SID: 180678246
• PubChem CID: 68586674

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13833638
• LogD (pH = 7.4): -0.1378594
• Log P: -0.13785331
• Molar Refractivity: 46.9138 cm^3
• Polarizability: 16.146378 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%