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

Systemtic Name: N-[[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-2-morpholin-4-yl-5-nitro-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-morpholino-5-nitro-benzamide CAS Name: N-[[[3-methyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-2-(4-morpholinyl)-5-nitrobenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide Traditional Name: N-[[3-(benzylthio)-5-methyl-1,2,4-triazol-4-yl]thiocarbamoyl]-2-morpholino-5-nitro-benzamide Formula: C22H23N7O4S2 MolecularWeight: 513.59252

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N7O4S2/c1-15-24-25-22(35-14-16-5-3-2-4-6-16)28(15)26-21(34)23-20(30)18-13-17(29(31)32)7-8-19(18)27-9-11-33-12-10-27/h2-8,13H,9-12,14H2,1H3,(H2,23,26,30,34)