EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:103885 - 1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone

ChEBI IDCHEBI:103885
ChEBI Name1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone
Stars
DownloadsMolfile
FormulaC22H23BrClN4O
Net Charge+1
Average Mass474.810
Monoisotopic Mass473.07383
SMILESO=C(Cn1nc(CNc2ccc(Cl)cc2)[n+]2c1CCCCC2)c1ccc(Br)cc1
InChIInChI=1S/C22H23BrClN4O/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19/h5-12,25H,1-4,13-15H2/q+1
InChIKeyTXETVFLRKCMROY-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
1-(4-bromophenyl)-2-[3-[(4-chloroanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone (CHEBI:103885) is a aromatic ketone (CHEBI:76224)
Manual XrefsDatabases
LSM-15238LINCS