EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:83780 - (S)-tebuconazole

ChEBI IDCHEBI:83780
ChEBI Name(S)-tebuconazole
Stars
ASCII Name(S)-tebuconazole
DefinitionThe (S)-enantiomer of 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol.
Last Modified17 November 2014
Submitternamrata
DownloadsMolfile
FormulaC16H22ClN3O
Net Charge0
Average Mass307.825
Monoisotopic Mass307.14514
SMILESCC(C)(C)[C@@](O)(CCc1ccc(Cl)cc1)Cn1cncn1
InChIInChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m1/s1
InChIKeyPXMNMQRDXWABCY-MRXNPFEDSA-N
ChEBI Ontology
Outgoing Relation(s)
(S)-tebuconazole (CHEBI:83780) is a 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol (CHEBI:83779)
(S)-tebuconazole (CHEBI:83780) is enantiomer of (R)-tebuconazole (CHEBI:83781)
Incoming Relation(s)
tebuconazole (CHEBI:81781) has part (S)-tebuconazole (CHEBI:83780)
(R)-tebuconazole (CHEBI:83781) is enantiomer of (S)-tebuconazole (CHEBI:83780)
IUPAC Name 
(3S)-1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol
Registry NumbersSources
Reaxys:5749276Reaxys