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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=NN=C(N1NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-])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)17-7-8-18(19(13-17)27(29)30)25-9-11-31-12-10-25/h2-8,13H,9-12,14H2,1H3,(H,24,28)