4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide

Systemtic Name: 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide Openeye Name: 3-nitro-4-[[4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide CAS Name: 4-[[[4-(2-methylphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]-3-nitrobenzamide IUPAC Name: 4-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide Traditional Name: 3-nitro-4-[[[4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzamide Formula: C22H18N6O3S MolecularWeight: 446.48172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=NN=C2SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])C4=CN=CC=C4

Isomeric SMILES

CC1=CC=CC=C1N2C(=NN=C2SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])C4=CN=CC=C4

InChI

InChI=1S/C22H18N6O3S/c1-14-5-2-3-7-18(14)27-21(16-6-4-10-24-12-16)25-26-22(27)32-13-17-9-8-15(20(23)29)11-19(17)28(30)31/h2-12H,13H2,1H3,(H2,23,29)