1-(azepan-1-yl)-2-[[5-(phenylsulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[[5-(phenylsulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 2-[[4-allyl-5-(benzenesulfonylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(azepan-1-yl)ethanone CAS Name: 1-(1-azepanyl)-2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 2-[[4-allyl-5-(besylmethyl)-1,2,4-triazol-3-yl]thio]-1-(azepan-1-yl)ethanone Formula: C20H26N4O3S2 MolecularWeight: 434.57544

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC(=O)N2CCCCCC2)CS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

C=CCN1C(=NN=C1SCC(=O)N2CCCCCC2)CS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C20H26N4O3S2/c1-2-12-24-18(16-29(26,27)17-10-6-5-7-11-17)21-22-20(24)28-15-19(25)23-13-8-3-4-9-14-23/h2,5-7,10-11H,1,3-4,8-9,12-16H2