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

Systemtic Name: N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitro-benzamide Openeye Name: N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholino-3-nitro-benzamide CAS Name: N-[[[3-(ethylthio)-5-methyl-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-4-(4-morpholinyl)-3-nitrobenzamide IUPAC Name: N-[(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide Traditional Name: N-[[3-(ethylthio)-5-methyl-1,2,4-triazol-4-yl]thiocarbamoyl]-4-morpholino-3-nitro-benzamide Formula: C17H21N7O4S2 MolecularWeight: 451.52314

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-])C

Isomeric SMILES

CCSC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-])C

InChI

InChI=1S/C17H21N7O4S2/c1-3-30-17-20-19-11(2)23(17)21-16(29)18-15(25)12-4-5-13(14(10-12)24(26)27)22-6-8-28-9-7-22/h4-5,10H,3,6-9H2,1-2H3,(H2,18,21,25,29)