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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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