N-(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]ethanamide

Systemtic Name: N-(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]ethanamide Openeye Name: 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide CAS Name: N-(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]acetamide IUPAC Name: N-(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]acetamide Traditional Name: 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide Formula: C21H21N5O3S MolecularWeight: 423.48814

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCCO3)C4=CC=NC=C4

Isomeric SMILES

C=CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCCO3)C4=CC=NC=C4

InChI

InChI=1S/C21H21N5O3S/c1-2-10-26-20(15-6-8-22-9-7-15)24-25-21(26)30-14-19(27)23-16-4-5-17-18(13-16)29-12-3-11-28-17/h2,4-9,13H,1,3,10-12,14H2,(H,23,27)