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

Systemtic Name: 4-methyl-N-[[5-methylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitro-benzamide Openeye Name: 4-methyl-N-[[5-methylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitro-benzamide CAS Name: 4-methyl-N-[[5-(methylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide IUPAC Name: 4-methyl-N-[[5-methylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitrobenzamide Traditional Name: 4-methyl-N-[[5-(methylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-3-nitro-benzamide Formula: C18H16N6O5S MolecularWeight: 428.42184

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NCC2=NN=C(N2C3=CC=C(C=C3)[N+](=O)[O-])SC)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)NCC2=NN=C(N2C3=CC=C(C=C3)[N+](=O)[O-])SC)[N+](=O)[O-]

InChI

InChI=1S/C18H16N6O5S/c1-11-3-4-12(9-15(11)24(28)29)17(25)19-10-16-20-21-18(30-2)22(16)13-5-7-14(8-6-13)23(26)27/h3-9H,10H2,1-2H3,(H,19,25)