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CHEBI:138242 - (S)-carfentrazone

ChEBI IDCHEBI:138242
ChEBI Name(S)-carfentrazone
Stars
ASCII Name(S)-carfentrazone
DefinitionA 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid that has S configuration.
Last Modified17 August 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC13H10Cl2F3N3O3
Net Charge0
Average Mass384.141
Monoisotopic Mass383.00513
SMILESCc1nn(-c2cc(C[C@H](Cl)C(=O)O)c(Cl)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)/t8-/m0/s1
InChIKeyYHKBGVDUSSWOAB-QMMMGPOBSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
(S)-carfentrazone (CHEBI:138242) is a 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid (CHEBI:138240)
(S)-carfentrazone (CHEBI:138242) is enantiomer of (R)-carfentrazone (CHEBI:138241)
Incoming Relation(s)
(S)-carfentrazone-ethyl (CHEBI:138246) has functional parent (S)-carfentrazone (CHEBI:138242)
carfentrazone (CHEBI:3415) has part (S)-carfentrazone (CHEBI:138242)
(R)-carfentrazone (CHEBI:138241) is enantiomer of (S)-carfentrazone (CHEBI:138242)
IUPAC Name 
(2S)-2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoic acid
Synonym  Source
(2S)-2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propionic acidIUPAC