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

Systemtic Name: 4-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide Openeye Name: 4-[[5-morpholino-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitro-benzamide CAS Name: 4-[[[4-(2-methylphenyl)-5-(4-morpholinyl)-1,2,4-triazol-3-yl]thio]methyl]-3-nitrobenzamide IUPAC Name: 4-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide Traditional Name: 4-[[[5-morpholino-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-3-nitro-benzamide Formula: C21H22N6O4S MolecularWeight: 454.50218

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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-])N4CCOCC4

Isomeric SMILES

CC1=CC=CC=C1N2C(=NN=C2SCC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-])N4CCOCC4

InChI

InChI=1S/C21H22N6O4S/c1-14-4-2-3-5-17(14)26-20(25-8-10-31-11-9-25)23-24-21(26)32-13-16-7-6-15(19(22)28)12-18(16)27(29)30/h2-7,12H,8-11,13H2,1H3,(H2,22,28)