1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone Openeye Name: 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]ethanone IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone Traditional Name: 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone Formula: C21H20N4O3S MolecularWeight: 408.4735

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC(=O)C2=CC3=C(C=C2)OCCCO3)C4=CC=NC=C4

Isomeric SMILES

C=CCN1C(=NN=C1SCC(=O)C2=CC3=C(C=C2)OCCCO3)C4=CC=NC=C4

InChI

InChI=1S/C21H20N4O3S/c1-2-10-25-20(15-6-8-22-9-7-15)23-24-21(25)29-14-17(26)16-4-5-18-19(13-16)28-12-3-11-27-18/h2,4-9,13H,1,3,10-12,14H2