4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile (CHEBI:42665)

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ChEBI Name	4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile

ChEBI ID	CHEBI:42665

ChEBI ASCII Name	4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile

Definition	A triazole that is benzonitrile substituted by a (1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl group at position 4.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

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Formula

C18H15FN4O

Net Charge

Average Mass

322.33630

Monoisotopic Mass

322.12299

InChI

InChI=1S/C18H15FN4O/c19-16-7-3-13(4-8-16)9-17(24)18(23-12-21-11-22-23)15-5-1-14(10-20)2-6-15/h1-8,11-12,17-18,24H,9H2/t17-,18+/m1/s1

InChIKey

SLJZVZKQYSKYNV-MSOLQXFVSA-N

SMILES

O[C@H](Cc1ccc(F)cc1)[C@H](c1ccc(cc1)C#N)n1cncn1

Roles Classification
Biological Role(s):	epitope The biological role played by a material entity when bound by a receptor of the adaptive immune system. Specific site on an antigen to which an antibody binds.

ChEBI Ontology
Outgoing	4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile (CHEBI:42665) has functional parent benzonitrile (CHEBI:27991) 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile (CHEBI:42665) has role epitope (CHEBI:53000) 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile (CHEBI:42665) is a organofluorine compound (CHEBI:37143) 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile (CHEBI:42665) is a secondary alcohol (CHEBI:35681) 4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile (CHEBI:42665) is a triazoles (CHEBI:35727)

IUPAC Name

4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propyl]benzonitrile

Citation	Type	Source
16427081	PubMed citation	Europe PMC

Last Modified

20 December 2016