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

Systemtic Name: N-[[3-ethyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-3-nitro-benzamide Openeye Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitro-benzamide CAS Name: N-[[[3-ethyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-3-nitrobenzamide IUPAC Name: N-[(3-benzylsulfanyl-5-ethyl-1,2,4-triazol-4-yl)carbamothioyl]-3-nitrobenzamide Traditional Name: N-[[3-(benzylthio)-5-ethyl-1,2,4-triazol-4-yl]thiocarbamoyl]-3-nitro-benzamide Formula: C19H18N6O3S2 MolecularWeight: 442.51462

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H18N6O3S2/c1-2-16-21-22-19(30-12-13-7-4-3-5-8-13)24(16)23-18(29)20-17(26)14-9-6-10-15(11-14)25(27)28/h3-11H,2,12H2,1H3,(H2,20,23,26,29)