5,6-bis(4-methoxyphenyl)-2-(3-oxopentyl)-1,2,4-triazin-3-one (CED0281802)

Record Information
Version1.0
Creation Date2026-08-30 12:01:52 UTC
Update Date2026-08-30 12:01:52 UTC
Accession NumberCHEM327157
Identification
Common Name5,6-bis(4-methoxyphenyl)-2-(3-oxopentyl)-1,2,4-triazin-3-one
ClassSmall Molecule
Description
5,6-bis(4-methoxyphenyl)-2-(3-oxopentyl)-1,2,4-triazin-3-one is a chemical compound with the formula C22H23N3O4. It has an average molecular weight of 393.40 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H23N3O4
Average Molecular MassNot Available
Monoisotopic Mass393.169 g/mol
CAS Registry Number80645-80-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(=O)CCN1C(=O)N=C(C(=N1)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC
InChI IdentifierInChI=1S/C22H23N3O4/c1-4-17(26)13-14-25-22(27)23-20(15-5-9-18(28-2)10-6-15)21(24-25)16-7-11-19(29-3)12-8-16/h5-12H,4,13-14H2,1-3H3
InChI KeyAFBXBMFPZHVGFO-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2795.0Log mg/kg[1600:5000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureDihydrolipoyl dehydrogenaseP9WHH9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)0.934191
Click to view 3D structureDihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complexP9WIS7Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)1.01204
Protein-glutamine gamma-glutamyltransferase E structureClick to view 3D structureProtein-glutamine gamma-glutamyltransferase EQ08188HumansPredicted (SEA)0.389246
Click to view 3D structureFerritin light chainP02791Equus caballusPredicted (SEA)2.25763
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)87.269
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)142.153
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)139.661
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)878.762
Click to view 3D structureTranslocator proteinP16257Rattus norvegicusPredicted (SEA)6.15009
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)1438.19
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)1300.86
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)139.973
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)1126.56
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)76.2922
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)453.16
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)1322.19
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)287.341
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)747.586
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)252.932
Histone deacetylase 2 structureClick to view 3D structureHistone deacetylase 2Q92769HumansPredicted (SEA)431.129
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)209.726
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)249.662
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)836.49
Histone deacetylase 5 structureClick to view 3D structureHistone deacetylase 5Q9UQL6HumansPredicted (SEA)217.121
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)249.818
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available