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

Systemtic Name: 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone Openeye Name: 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone CAS Name: 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)thio]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone IUPAC Name: 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone Traditional Name: 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)thio]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)CSC3=NN(C(=N3)C4CC4)C5=CC=CC=C5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)CSC3=NN(C(=N3)C4CC4)C5=CC=CC=C5)OC1

InChI

InChI=1S/C22H21N3O3S/c26-18(16-9-10-19-20(13-16)28-12-4-11-27-19)14-29-22-23-21(15-7-8-15)25(24-22)17-5-2-1-3-6-17/h1-3,5-6,9-10,13,15H,4,7-8,11-12,14H2