4-[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoylamino]benzoate

Systemtic Name: 4-[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoylamino]benzoate Openeye Name: 4-[[2-[[4-(4-bromophenyl)-5-(4-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]thio]-1-oxoethyl]amino]benzoate IUPAC Name: 4-[[2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[[4-(4-bromophenyl)-5-(4-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetyl]amino]benzoate Formula: C22H16BrN5O3S MolecularWeight: 510.36314

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)[O-])NC(=O)CSC2=NNC(=[N+]2C3=CC=C(C=C3)Br)C4=CC=NC=C4

Isomeric SMILES

C1=CC(=CC=C1C(=O)[O-])NC(=O)CSC2=NNC(=[N+]2C3=CC=C(C=C3)Br)C4=CC=NC=C4

InChI

InChI=1S/C22H16BrN5O3S/c23-16-3-7-18(8-4-16)28-20(14-9-11-24-12-10-14)26-27-22(28)32-13-19(29)25-17-5-1-15(2-6-17)21(30)31/h1-12H,13H2,(H2,25,29,30,31)