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

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N5O2S2/c1-4-26(5-2)31(28,29)20-13-9-12-19(14-20)21-24-25-22(30-17(3)15-23)27(21)16-18-10-7-6-8-11-18/h6-14,17H,4-5,16H2,1-3H3