CHEBI:108192 - 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid
ChEBI ID CHEBI:108192
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C21H22N4O4S
Net Charge 0
Average Mass 426.491
Monoisotopic Mass 426.13618
InChI InChI=1S/C21H22N4O4S/c1-3-25-18(12-29-17-9-4-6-14(2)10-17)23-24-21(25)30-13-19(26)22-16-8-5-7-15(11-16)20(27)28/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,27,28)
InChIKey FFNMJQUQMUHELR-UHFFFAOYSA-N
SMILES CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(=O)O)COC3=CC=CC(=C3)C
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-[[2-[[4-ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid (CHEBI:108192) is a amidobenzoic acid (CHEBI:48470)
Manual Xref Database
LSM-19569 LINCS
View more database links