CHEBI:83731 - (S)-myclobutanil

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (S)-myclobutanil
ChEBI ID CHEBI:83731
ChEBI ASCII Name (S)-myclobutanil
Definition A 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile that has S configuration.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C15H17ClN4
Net Charge 0
Average Mass 288.77500
Monoisotopic Mass 288.11417
InChI InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3/t15-/m1/s1
InChIKey HZJKXKUJVSEEFU-OAHLLOKOSA-N
SMILES CCCC[C@](Cn1cncn1)(C#N)c1ccc(Cl)cc1
ChEBI Ontology
Outgoing (S)-myclobutanil (CHEBI:83731) is a 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile (CHEBI:83729)
(S)-myclobutanil (CHEBI:83731) is enantiomer of (R)-myclobutanil (CHEBI:83730)
Incoming myclobutanil (CHEBI:75281) has part (S)-myclobutanil (CHEBI:83731)
(R)-myclobutanil (CHEBI:83730) is enantiomer of (S)-myclobutanil (CHEBI:83731)
IUPAC Name
(2S)-2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile
Synonyms Sources
(−)-myclobutanil ChEBI
(S)-(−)-myclobutanil ChEBI
Registry Number Type Source
9059355 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
21967215 PubMed citation Europe PMC
22288843 PubMed citation Europe PMC
23939881 PubMed citation Europe PMC
24014248 PubMed citation Europe PMC
25043148 PubMed citation Europe PMC
Last Modified
13 November 2014