dimethyl 5-[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanoylamino]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanoylamino]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate CAS Name: 5-[[1-oxo-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)thio]ethyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate Traditional Name: 5-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)thio]acetyl]amino]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C20H19N4O5S+ MolecularWeight: 427.45366

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)NC(=O)CSC2=[N+](NC=N2)C3=CC=CC=C3)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)NC(=O)CSC2=[N+](NC=N2)C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C20H18N4O5S/c1-28-18(26)13-8-14(19(27)29-2)10-15(9-13)23-17(25)11-30-20-21-12-22-24(20)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3,(H,23,25)/p+1