1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-prop-2-enyl-5-pyridin-3-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-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone Openeye Name: 2-[[4-allyl-5-(3-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-(3-pyridinyl)-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-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone Traditional Name: 2-[[4-allyl-5-(3-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=CN=CC=C4

Isomeric SMILES

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

InChI

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