butyl 4-[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanoylamino]benzoate

Systemtic Name: butyl 4-[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: butyl 4-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)thio]ethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)thio]acetyl]amino]benzoic acid butyl ester Formula: C21H23N4O3S+ MolecularWeight: 411.49732

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O3S/c1-2-3-13-28-20(27)16-9-11-17(12-10-16)24-19(26)14-29-21-22-15-23-25(21)18-7-5-4-6-8-18/h4-12,15H,2-3,13-14H2,1H3,(H,24,26,27)/p+1