3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one

Systemtic Name: 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxidanylidene-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Openeye Name: 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxo-ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one IUPAC Name: 3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-keto-ethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)C(=O)CSC3=NNC(=O)N3CCC4=CC=CC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)C(=O)CSC3=NNC(=O)N3CCC4=CC=CC=C4)OC1

InChI

InChI=1S/C21H21N3O4S/c25-17(16-7-8-18-19(13-16)28-12-4-11-27-18)14-29-21-23-22-20(26)24(21)10-9-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12,14H2,(H,22,26)