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

Systemtic Name: 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone Openeye Name: 2-[[4-cyclopropyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone CAS Name: 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone IUPAC Name: 2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone Traditional Name: 2-[[4-cyclopropyl-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:

C1COC2=C(C=C(C=C2)C(=O)CSC3=NN=C(N3C4CC4)C5=CC=NC=C5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)CSC3=NN=C(N3C4CC4)C5=CC=NC=C5)OC1

InChI

InChI=1S/C21H20N4O3S/c26-17(15-2-5-18-19(12-15)28-11-1-10-27-18)13-29-21-24-23-20(25(21)16-3-4-16)14-6-8-22-9-7-14/h2,5-9,12,16H,1,3-4,10-11,13H2