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

Systemtic Name: N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-4-methoxy-3-nitro-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-methoxy-3-nitro-benzamide CAS Name: N-[[[3-ethyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-4-methoxy-3-nitrobenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-4-methoxy-3-nitrobenzamide Traditional Name: N-[[3-(benzylthio)-5-ethyl-1,2,4-triazol-4-yl]thiocarbamoyl]-4-methoxy-3-nitro-benzamide Formula: C20H20N6O4S2 MolecularWeight: 472.5406

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-])SCC3=CC=CC=C3

Isomeric SMILES

CCC1=NN=C(N1NC(=S)NC(=O)C2=CC(=C(C=C2)OC)[N+](=O)[O-])SCC3=CC=CC=C3

InChI

InChI=1S/C20H20N6O4S2/c1-3-17-22-23-20(32-12-13-7-5-4-6-8-13)25(17)24-19(31)21-18(27)14-9-10-16(30-2)15(11-14)26(28)29/h4-11H,3,12H2,1-2H3,(H2,21,24,27,31)