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CHEBI:83731 - (S)-myclobutanil

ChEBI IDCHEBI:83731
ChEBI Name(S)-myclobutanil
Stars
ASCII Name(S)-myclobutanil
DefinitionA 2-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)hexanenitrile that has S configuration.
Last Modified13 November 2014
SubmitterGareth Owen
DownloadsMolfile
FormulaC15H17ClN4
Net Charge0
Average Mass288.782
Monoisotopic Mass288.11417
SMILESCCCC[C@@](C#N)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=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
InChIKeyHZJKXKUJVSEEFU-OAHLLOKOSA-N
ChEBI Ontology
Outgoing Relation(s)
(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 Relation(s)
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  Source
(S)-(−)-myclobutanilChEBI
(−)-myclobutanilChEBI
Registry NumbersSources
Reaxys:9059355Reaxys
Citations