CHEBI:84002 - 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

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ChEBI Name 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
ChEBI ID CHEBI:84002
Definition A member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C14H16ClN3O2
Net Charge 0
Average Mass 293.74900
Monoisotopic Mass 293.09310
InChI InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
InChIKey WURBVZBTWMNKQT-UHFFFAOYSA-N
SMILES CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CHEBI:84002) is a aromatic ether (CHEBI:35618)
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CHEBI:84002) is a hemiaminal ether (CHEBI:141498)
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CHEBI:84002) is a ketone (CHEBI:17087)
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CHEBI:84002) is a monochlorobenzenes (CHEBI:83403)
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CHEBI:84002) is a triazoles (CHEBI:35727)
Incoming (R)-triadimefon (CHEBI:84003) is a 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CHEBI:84002)
(S)-triadimefon (CHEBI:84004) is a 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CHEBI:84002)
IUPAC Name
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Manual Xrefs Databases
648 PPDB
LSM-4424 LINCS
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Last Modified
24 July 2018