CHEBI:84004 - (S)-triadimefon

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (S)-triadimefon
ChEBI ID CHEBI:84004
ChEBI ASCII Name (S)-triadimefon
Definition A 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one that is the (S)-enantiomer of triadimefon.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
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/t13-/m0/s1
InChIKey WURBVZBTWMNKQT-ZDUSSCGKSA-N
SMILES CC(C)(C)C(=O)[C@H](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 (S)-triadimefon (CHEBI:84004) 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 enantiomer of (R)-triadimefon (CHEBI:84003)
Incoming triadimefon (CHEBI:9665) has part (S)-triadimefon (CHEBI:84004)
(R)-triadimefon (CHEBI:84003) is enantiomer of (S)-triadimefon (CHEBI:84004)
IUPAC Name
(1S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Registry Numbers Types Sources
20863308 Reaxys Registry Number Reaxys
89497-67-6 CAS Registry Number ChemIDplus
Last Modified
04 December 2014