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

ChEBI IDCHEBI:42665
ChEBI Name4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
Stars
ASCII Name4-[(1S,2R)-3-(4-fluorophenyl)-2-hydroxy-1-(1,2,4-triazol-1-yl)propyl]benzonitrile
DefinitionA 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.
Last Modified20 December 2016
DownloadsMolfile
FormulaC18H15FN4O
Net Charge0
Average Mass322.343
Monoisotopic Mass322.12299
SMILESN#Cc1ccc([C@@H]([C@H](O)Cc2ccc(F)cc2)n2cncn2)cc1
InChIInChI=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
InChIKeySLJZVZKQYSKYNV-MSOLQXFVSA-N
Roles Classification
Biological Role:
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 Relation(s)
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
Manual XrefsDatabases
FNZPDBeChem
2C1PPDB
Citations