EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:114576 - 3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester

ChEBI IDCHEBI:114576
ChEBI Name3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
Stars
DownloadsMolfile
FormulaC23H27N5O3S
Net Charge0
Average Mass453.568
Monoisotopic Mass453.18346
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2CC)c1
InChIInChI=1S/C23H27N5O3S/c1-4-28-20(14-24-18-11-9-16(3)10-12-18)26-27-23(28)32-15-21(29)25-19-8-6-7-17(13-19)22(30)31-5-2/h6-13,24H,4-5,14-15H2,1-3H3,(H,25,29)
InChIKeyCBPOCTCIOXDJFV-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester (CHEBI:114576) is a amidobenzoic acid (CHEBI:48470)
Manual XrefsDatabases
LSM-26037LINCS