N-[[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide

Systemtic Name: N-[[3-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide Openeye Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide CAS Name: N-[[[3-methyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]amino]-sulfanylidenemethyl]-5-(2-nitrophenyl)-2-furancarboxamide IUPAC Name: N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide Traditional Name: N-[[3-(benzylthio)-5-methyl-1,2,4-triazol-4-yl]thiocarbamoyl]-5-(2-nitrophenyl)-2-furamide Formula: C22H18N6O4S2 MolecularWeight: 494.54612

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1NC(=S)NC(=O)C2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])SCC4=CC=CC=C4

Isomeric SMILES

CC1=NN=C(N1NC(=S)NC(=O)C2=CC=C(O2)C3=CC=CC=C3[N+](=O)[O-])SCC4=CC=CC=C4

InChI

InChI=1S/C22H18N6O4S2/c1-14-24-25-22(34-13-15-7-3-2-4-8-15)27(14)26-21(33)23-20(29)19-12-11-18(32-19)16-9-5-6-10-17(16)28(30)31/h2-12H,13H2,1H3,(H2,23,26,29,33)