N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-morpholin-4-yl-3-nitro-benzamide

Systemtic Name: N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-morpholin-4-yl-3-nitro-benzamide Openeye Name: N-[3-(4-isobutyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-morpholino-3-nitro-benzamide CAS Name: N-[3-[4-(2-methylpropyl)-5-(methylthio)-1,2,4-triazol-3-yl]propyl]-4-(4-morpholinyl)-3-nitrobenzamide IUPAC Name: N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-morpholin-4-yl-3-nitrobenzamide Traditional Name: N-[3-[4-isobutyl-5-(methylthio)-1,2,4-triazol-3-yl]propyl]-4-morpholino-3-nitro-benzamide Formula: C21H30N6O4S MolecularWeight: 462.5657

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=NN=C1SC)CCCNC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)CN1C(=NN=C1SC)CCCNC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H30N6O4S/c1-15(2)14-26-19(23-24-21(26)32-3)5-4-8-22-20(28)16-6-7-17(18(13-16)27(29)30)25-9-11-31-12-10-25/h6-7,13,15H,4-5,8-12,14H2,1-3H3,(H,22,28)