CHEBI:138240 - 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

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ChEBI Name 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 ID CHEBI:138240
ChEBI ASCII Name 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
Definition A member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 5-(2-carboxy-2-chloroethyl)-4-chloro-2-fluorophenyl, difluoromethyl, and methyl groups, respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C13H10Cl2F3N3O3
Net Charge 0
Average Mass 384.138
Monoisotopic Mass 383.00513
InChI InChI=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)
InChIKey YHKBGVDUSSWOAB-UHFFFAOYSA-N
SMILES N1=C(N(C(N1C2=C(F)C=C(Cl)C(=C2)CC(C(O)=O)Cl)=O)C(F)F)C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing 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) is a monocarboxylic acid (CHEBI:25384)
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) is a monochlorobenzenes (CHEBI:83403)
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) is a monofluorobenzenes (CHEBI:83575)
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) is a triazoles (CHEBI:35727)
Incoming (R)-carfentrazone (CHEBI:138241) 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 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)
IUPAC Name
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
Manual Xref Database
3030 PPDB
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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 and (S)-carfentrazone] and for the racemate (carfentrazone).