6-methyl-8-nitro-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 87907
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: n12cc(cc(c1nnc2)[N+](=O)[O-])C
• Canonical SMILES: Cc1cn2cnnc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H6N4O2/c1-5-2-6(11(12)13)7-9-8-4-10(7)3-5/h2-4H,1H3
• InChIKey: XNJFZJNTYXYHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-8-nitro-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 6-methyl-8-nitro-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 6-Methyl-8-nitro[1,2,4]triazolo[4,3-a]pyridine 98%; 6-Methyl-8-nitro-[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 929000-70-4
• MDL Number: MFCD09258779
• PubChem SID: 162074947
• PubChem CID: 26966735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.252416
• LogD (pH = 7.4): 0.25250223
• Log P: 0.25250334
• Molar Refractivity: 47.5143 cm^3
• Polarizability: 16.153418 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%