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

• ChemBase ID: 288763
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: O=[N+](c1cn2c(cc1)nnc2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2n(c1)cnn2
• InChI: InChI=1S/C6H4N4O2/c11-10(12)5-1-2-6-8-7-4-9(6)3-5/h1-4H
• InChIKey: HJWJREFDGWBRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 6-nitro-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 6-Nitro-[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 502486-45-5
• PubChem SID: 180674294
• PubChem CID: 266108

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26132363
• LogD (pH = 7.4): -0.26092315
• Log P: -0.26091805
• Molar Refractivity: 42.4731 cm^3
• Polarizability: 14.403708 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%