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

Systemtic Name: N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-2-methyl-3-nitro-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methyl-3-nitro-benzamide CAS Name: N-[[[3-ethyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-2-methyl-3-nitrobenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-2-methyl-3-nitrobenzamide Traditional Name: N-[[3-(benzylthio)-5-ethyl-1,2,4-triazol-4-yl]thiocarbamoyl]-2-methyl-3-nitro-benzamide Formula: C20H20N6O3S2 MolecularWeight: 456.5412

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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-])C)SCC3=CC=CC=C3

Isomeric SMILES

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

InChI

InChI=1S/C20H20N6O3S2/c1-3-17-22-23-20(31-12-14-8-5-4-6-9-14)25(17)24-19(30)21-18(27)15-10-7-11-16(13(15)2)26(28)29/h4-11H,3,12H2,1-2H3,(H2,21,24,27,30)