3-[5-(2-cyanoethylsulfanyl)-4-(phenylmethyl)-1,2,4-triazol-3-yl]-N,N-diethyl-benzenesulfonamide

Systemtic Name: 3-[5-(2-cyanoethylsulfanyl)-4-(phenylmethyl)-1,2,4-triazol-3-yl]-N,N-diethyl-benzenesulfonamide Openeye Name: 3-[4-benzyl-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethyl-benzenesulfonamide CAS Name: 3-[5-(2-cyanoethylthio)-4-(phenylmethyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide IUPAC Name: 3-[4-benzyl-5-(2-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide Traditional Name: 3-[4-benzyl-5-(2-cyanoethylthio)-1,2,4-triazol-3-yl]-N,N-diethyl-benzenesulfonamide Formula: C22H25N5O2S2 MolecularWeight: 455.5962

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NN=C(N2CC3=CC=CC=C3)SCCC#N

Isomeric SMILES

CCN(CC)S(=O)(=O)C1=CC=CC(=C1)C2=NN=C(N2CC3=CC=CC=C3)SCCC#N

InChI

InChI=1S/C22H25N5O2S2/c1-3-26(4-2)31(28,29)20-13-8-12-19(16-20)21-24-25-22(30-15-9-14-23)27(21)17-18-10-6-5-7-11-18/h5-8,10-13,16H,3-4,9,15,17H2,1-2H3