1-[2-(4-methoxyphenyl)azepan-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone

Systemtic Name: 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone Openeye Name: 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[3-(2-thienyl)-5-thioxo-1H-1,2,4-triazol-4-yl]ethanone CAS Name: 1-[2-(4-methoxyphenyl)-1-azepanyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone IUPAC Name: 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone Traditional Name: 1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[3-(2-thienyl)-5-thioxo-1H-1,2,4-triazol-4-yl]ethanone Formula: C21H24N4O2S2 MolecularWeight: 428.57086

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CCCCCN2C(=O)CN3C(=NNC3=S)C4=CC=CS4

Isomeric SMILES

COC1=CC=C(C=C1)C2CCCCCN2C(=O)CN3C(=NNC3=S)C4=CC=CS4

InChI

InChI=1S/C21H24N4O2S2/c1-27-16-10-8-15(9-11-16)17-6-3-2-4-12-24(17)19(26)14-25-20(22-23-21(25)28)18-7-5-13-29-18/h5,7-11,13,17H,2-4,6,12,14H2,1H3,(H,23,28)