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

Systemtic Name: N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-2-morpholin-4-yl-5-nitro-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-2-morpholino-5-nitro-benzamide CAS Name: N-[[[3-ethyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-2-(4-morpholinyl)-5-nitrobenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide Traditional Name: N-[[3-(benzylthio)-5-ethyl-1,2,4-triazol-4-yl]thiocarbamoyl]-2-morpholino-5-nitro-benzamide Formula: C23H25N7O4S2 MolecularWeight: 527.6191

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NN=C(N1NC(=S)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3)SCC4=CC=CC=C4

Isomeric SMILES

CCC1=NN=C(N1NC(=S)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCOCC3)SCC4=CC=CC=C4

InChI

InChI=1S/C23H25N7O4S2/c1-2-20-25-26-23(36-15-16-6-4-3-5-7-16)29(20)27-22(35)24-21(31)18-14-17(30(32)33)8-9-19(18)28-10-12-34-13-11-28/h3-9,14H,2,10-13,15H2,1H3,(H2,24,27,31,35)