3-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one

Systemtic Name: 3-[(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one Openeye Name: 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylthio]-4-phenethyl-1H-1,2,4-triazol-5-one IUPAC Name: 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylthio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C20H20ClN3O3S MolecularWeight: 417.9091

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H20ClN3O3S/c21-16-11-15(12-17-18(16)27-10-4-9-26-17)13-28-20-23-22-19(25)24(20)8-7-14-5-2-1-3-6-14/h1-3,5-6,11-12H,4,7-10,13H2,(H,22,25)