2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-n-(3-chloro-2-methylphenyl)acetamide (CED0280541)

Record Information
Version1.0
Creation Date2026-08-30 10:26:19 UTC
Update Date2026-08-30 10:26:19 UTC
Accession NumberCHEM325877
Identification
Common Name2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-n-(3-chloro-2-methylphenyl)acetamide
ClassSmall Molecule
Description
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-n-(3-chloro-2-methylphenyl)acetamide is a chemical compound with the formula C22H17BrClN5OS. With an average molecular weight of 514.80 g/mol, 2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-n-(3-chloro-2-methylphenyl)acetamide is a heavy molecule.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC22H17BrClN5OS
Average Molecular MassNot Available
Monoisotopic Mass513.003 g/mol
CAS Registry Number477329-79-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=C(C=CC=C1Cl)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI IdentifierInChI=1S/C22H17BrClN5OS/c1-14-18(24)3-2-4-19(14)26-20(30)13-31-22-28-27-21(15-9-11-25-12-10-15)29(22)17-7-5-16(23)6-8-17/h2-12H,13H2,1H3,(H,26,30)
InChI KeySTSOZVPBECFBGT-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
1328.0Log mg/kg[750:2400]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
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)615.787
Click to view 3D structureTumor necrosis factor receptor superfamily member 6Q63199Rattus norvegicusPredicted (SEA)1.32344
Click to view 3D structureLong-chain fatty acid transport protein 1Q60714Mus musculusPredicted (SEA)5.3716
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)1259.68
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)1620.9
Click to view 3D structureP-type sodium-transporting ATPase4A0A143ZZK9Plasmodium falciparum (isolate 3D7)Predicted (SEA)17.6718
Click to view 3D structureLong-chain fatty acid transport protein 1Q6PCB7HumansPredicted (SEA)7.00643
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)2011.47
Click to view 3D structureProtein-serine O-palmitoleoyltransferase porcupineQ9JJJ7Mus musculusPredicted (SEA)15.1027
Click to view 3D structureProtein Wnt-3aP27467Mus musculusPredicted (SEA)9.49761
Click to view 3D structureProbable G-protein coupled receptor 142Q7TQN9Mus musculusPredicted (SEA)1.08989
Poly [ADP-ribose] polymerase tankyrase-2 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-2Q9H2K2HumansPredicted (SEA)98.3236
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)260.094
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)260.094
Click to view 3D structureAlkaline phosphatase, germ cell typeP10696HumansPredicted (SEA)12.6894
Poly [ADP-ribose] polymerase tankyrase-1 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1O95271HumansPredicted (SEA)129.463
Voltage-dependent T-type calcium channel subunit alpha-1H structureClick to view 3D structureVoltage-dependent T-type calcium channel subunit alpha-1HO95180HumansPredicted (SEA)179.52
Protein-serine O-palmitoleoyltransferase porcupine structureClick to view 3D structureProtein-serine O-palmitoleoyltransferase porcupineQ9H237HumansPredicted (SEA)35.6549
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)428.171
Photoreceptor-specific nuclear receptor structureClick to view 3D structurePhotoreceptor-specific nuclear receptorQ9Y5X4HumansPredicted (SEA)138.182
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)234.715
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)1982.35
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)765.958
Threonine aspartase 1 structureClick to view 3D structureThreonine aspartase 1Q9H6P5HumansPredicted (SEA)12.2223
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)1820.66
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available