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

Systemtic Name: 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoylamino]benzoate Openeye Name: 4-[[2-[[4-(p-tolyl)-5-(4-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]thio]-1-oxoethyl]amino]benzoate IUPAC Name: 4-[[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[[4-(p-tolyl)-5-(4-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetyl]amino]benzoate Formula: C23H19N5O3S MolecularWeight: 445.49366

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)[N+]2=C(NN=C2SCC(=O)NC3=CC=C(C=C3)C(=O)[O-])C4=CC=NC=C4

Isomeric SMILES

CC1=CC=C(C=C1)[N+]2=C(NN=C2SCC(=O)NC3=CC=C(C=C3)C(=O)[O-])C4=CC=NC=C4

InChI

InChI=1S/C23H19N5O3S/c1-15-2-8-19(9-3-15)28-21(16-10-12-24-13-11-16)26-27-23(28)32-14-20(29)25-18-6-4-17(5-7-18)22(30)31/h2-13H,14H2,1H3,(H2,25,29,30,31)