3-((7-(4-chlorophenyl)-3-oxo-8-(pyridin-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)methyl)-2-methyl-6-(trifluoromethyl)pyridine 1-oxide

HCID 57799355

Basic information

Standard SMILES
Cc1c(Cn2nc3c(-c4ccncc4)c(-c4ccc(Cl)cc4)ccn3c2=O)ccc(C(F)(F)F)[n+]1[O-]
InChIKey
BJKNLOOBSLXMOS-UHFFFAOYSA-N
Molecular formula
C25H17ClF3N5O2
Average molar mass
511.9 g/mol
Monoisotopic mass
511.102287

Names & identifiers

Preferred name
3-((7-(4-chlorophenyl)-3-oxo-8-(pyridin-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)methyl)-2-methyl-6-(trifluoromethyl)pyridine 1-oxide
IUPAC
7-(4-chlorophenyl)-2-[[2-methyl-1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-3-one

Names & synonyms

3-((7-(4-chlorophenyl)-3-oxo-8-(pyridin-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-2(3H)-yl)methyl)-2-methyl-6-(trifluoromethyl)pyridine 1-oxideSCHEMBL4480726

Database identifiers

PubChem CID
57799355

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
74.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
4
Heavy atoms
36

Related reactions

5 records

Linked notes

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