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

Default Structure
ChEBI IDCHEBI:84002
ChEBI Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
Stars
DefinitionA 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.
Last Modified24 July 2018
SubmitterSteve
DownloadsMolfile
FormulaC14H16ClN3O2
Net Charge0
Average Mass293.754
Monoisotopic Mass293.09310
SMILESCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=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
InChIKeyWURBVZBTWMNKQT-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
(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 XrefsDatabases
648PPDB
LSM-4424LINCS