CHEBI:83779 - 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol

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ChEBI Name 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol
ChEBI ID CHEBI:83779
ChEBI ASCII Name 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol
Definition A tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C16H22ClN3O
Net Charge 0
Average Mass 307.81800
Monoisotopic Mass 307.14514
InChI InChI=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
InChIKey PXMNMQRDXWABCY-UHFFFAOYSA-N
SMILES CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
ChEBI Ontology
Outgoing 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol (CHEBI:83779) is a monochlorobenzenes (CHEBI:83403)
1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol (CHEBI:83779) is a tertiary alcohol (CHEBI:26878)
1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol (CHEBI:83779) is a triazoles (CHEBI:35727)
Incoming (R)-tebuconazole (CHEBI:83781) 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 a 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol (CHEBI:83779)
IUPAC Name
1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol
Manual Xref Database
610 PPDB
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Last Modified
18 July 2016
General Comment
2016-07-18 This is the entry for material with unspecified stereochemistry. There are separate entries for the individual enantiomers [(R)-tebuconazole and (S)-tebuconazole} and for the racemate (tebuconazole).