N-[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-2-morpholin-4-yl-5-nitro-benzamide

Systemtic Name: N-[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-2-morpholin-4-yl-5-nitro-benzamide Openeye Name: N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-morpholino-5-nitro-benzamide CAS Name: N-[3-methyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]-2-(4-morpholinyl)-5-nitrobenzamide IUPAC Name: N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-morpholin-4-yl-5-nitrobenzamide Traditional Name: N-[3-(benzylthio)-5-methyl-1,2,4-triazol-4-yl]-2-morpholino-5-nitro-benzamide Formula: C21H22N6O4S MolecularWeight: 454.50218

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3)SCC4=CC=CC=C4

Isomeric SMILES

CC1=NN=C(N1NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3)SCC4=CC=CC=C4

InChI

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