N-[[4-(4-nitrophenyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]octane-1-sulfonamide

Systemtic Name: N-[[4-(4-nitrophenyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]octane-1-sulfonamide Openeye Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]octane-1-sulfonamide CAS Name: N-[[4-(4-nitrophenyl)-5-(phenylmethylthio)-1,2,4-triazol-3-yl]methyl]-1-octanesulfonamide IUPAC Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]octane-1-sulfonamide Traditional Name: N-[[5-(benzylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]octane-1-sulfonamide Formula: C24H31N5O4S2 MolecularWeight: 517.66404

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCS(=O)(=O)NCC1=NN=C(N1C2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCS(=O)(=O)NCC1=NN=C(N1C2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=CC=C3

InChI

InChI=1S/C24H31N5O4S2/c1-2-3-4-5-6-10-17-35(32,33)25-18-23-26-27-24(34-19-20-11-8-7-9-12-20)28(23)21-13-15-22(16-14-21)29(30)31/h7-9,11-16,25H,2-6,10,17-19H2,1H3