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

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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

Average Mass

314.21000

Monoisotopic Mass

313.07487

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.

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

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).