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CHEBI:228722 - 1-{[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetone

ChEBI IDCHEBI:228722
ChEBI Name1-{[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC11H10ClN3OS
Net Charge0
Average Mass267.741
Monoisotopic Mass267.02331
SMILESCC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H10ClN3OS/c1-7(16)6-17-11-13-10(14-15-11)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,14,15)
InChIKeyNKVPIHZBLBPAIN-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) MetaboLights (MTBLS8662)
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
1-{[5-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]thio}acetone (CHEBI:228722) is a triazoles (CHEBI:35727)
IUPAC Name 
1-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulanyl]propan-2-one
Manual XrefsDatabases
2008201ChemSpider