CHEBI:83711 - 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

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ChEBI Name 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
ChEBI ID CHEBI:83711
ChEBI ASCII Name 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
Definition A member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C14H17Cl2N3O
Net Charge 0
Average Mass 314.21000
Monoisotopic Mass 313.075
InChI InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
InChIKey STMIIPIFODONDC-UHFFFAOYSA-N
SMILES CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
Roles Classification
Chemical Role(s): chelator
A ligand with two or more separate binding sites that can bind to a single metallic central atom, forming a chelate.
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ChEBI Ontology
Outgoing 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol (CHEBI:83711) has role chelator (CHEBI:38161)
2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol (CHEBI:83711) is a dichlorobenzene (CHEBI:23697)
2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol (CHEBI:83711) is a tertiary alcohol (CHEBI:26878)
2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol (CHEBI:83711) is a triazoles (CHEBI:35727)
Incoming (R)-hexaconazole (CHEBI:83712) is a 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol (CHEBI:83711)
(S)-hexaconazole (CHEBI:83713) is a 2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol (CHEBI:83711)
IUPAC Name
2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol
Manual Xref Database
382 PPDB
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Last Modified
13 November 2014
General Comment
2014-11-12 This is the entry for material with unspecified stereochemistry. There are separate entries for the individual enantiomers [(R)-hexaconazole and (S)-hexaconazole] and for the racemate (hexaconazole).