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

Systemtic Name: 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-(p-tolyl)-5-(4-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-(4-methylphenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]thio]methyl]benzoate IUPAC Name: 4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-(p-tolyl)-5-(4-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]methyl]benzoate Formula: C22H18N4O2S MolecularWeight: 402.46892

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)[N+]2=C(NN=C2SCC3=CC=C(C=C3)C(=O)[O-])C4=CC=NC=C4

Isomeric SMILES

CC1=CC=C(C=C1)[N+]2=C(NN=C2SCC3=CC=C(C=C3)C(=O)[O-])C4=CC=NC=C4

InChI

InChI=1S/C22H18N4O2S/c1-15-2-8-19(9-3-15)26-20(17-10-12-23-13-11-17)24-25-22(26)29-14-16-4-6-18(7-5-16)21(27)28/h2-13H,14H2,1H3,(H,27,28)