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

Systemtic Name: 4-methoxy-N-[[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-3-nitro-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-4-methoxy-3-nitro-benzamide CAS Name: 4-methoxy-N-[[[3-methyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-4-methoxy-3-nitrobenzamide Traditional Name: N-[[3-(benzylthio)-5-methyl-1,2,4-triazol-4-yl]thiocarbamoyl]-4-methoxy-3-nitro-benzamide Formula: C19H18N6O4S2 MolecularWeight: 458.51402

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-])SCC3=CC=CC=C3

Isomeric SMILES

CC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-])SCC3=CC=CC=C3

InChI

InChI=1S/C19H18N6O4S2/c1-12-21-22-19(31-11-13-6-4-3-5-7-13)24(12)23-18(30)20-17(26)14-8-9-16(29-2)15(10-14)25(27)28/h3-10H,11H2,1-2H3,(H2,20,23,26,30)