ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate (CHEBI:138244)

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ChEBI Name	ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate

ChEBI ID	CHEBI:138244

ChEBI ASCII Name	ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate

Definition	An ethyl ester resulting from the formal condensation of the carboxy group of 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 with ethanol.

Stars	This entity has been manually annotated by the ChEBI Team.

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Formula

C15H14Cl2F3N3O3

Net Charge

Average Mass

412.192

Monoisotopic Mass

411.03643

InChI

InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3

InChIKey

MLKCGVHIFJBRCD-UHFFFAOYSA-N

SMILES

N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)CC(C(OCC)=O)Cl)=O)C(F)F)C

Roles Classification
Application(s):	proherbicide A compound that, on administration, must undergo chemical conversion by biochemical (enzymatic), chemical (possibly following an enzymatic step), or physical (e.g. photochemical) activation processes before becoming the pharmacologically active herbicide for which it is a proherbicide. (via ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate )

ChEBI Ontology
Outgoing	ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate (CHEBI:138244) has role proherbicide (CHEBI:136646) ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate (CHEBI:138244) is a ethyl ester (CHEBI:23990)

Incoming	(R)-carfentrazone-ethyl (CHEBI:138245) is a ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate (CHEBI:138244) (S)-carfentrazone-ethyl (CHEBI:138246) is a ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate (CHEBI:138244)

Last Modified

17 August 2017

General Comment
2017-08-17	This is the entry for material with unspecified stereochemistry. There are separate entries for the individual enantiomers [(R)-carfentrazone-ethyl and (S)-carfentrazone-ethyl] and for the racemate (carfentrazone-ethyl).