ethyl 2-[[4-ethyl-5-[(2-oxidanylideneazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-quinoline-3-carboxylate

Systemtic Name: ethyl 2-[[4-ethyl-5-[(2-oxidanylideneazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-quinoline-3-carboxylate Openeye Name: ethyl 2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-quinoline-3-carboxylate CAS Name: 2-[[[4-ethyl-5-[(2-oxo-1-azepanyl)methyl]-1,2,4-triazol-3-yl]thio]methyl]-4-methyl-3-quinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methylquinoline-3-carboxylate Traditional Name: 2-[[[4-ethyl-5-[(2-ketoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]thio]methyl]-4-methyl-quinoline-3-carboxylic acid ethyl ester Formula: C25H31N5O3S MolecularWeight: 481.61034

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=NC3=CC=CC=C3C(=C2C(=O)OCC)C)CN4CCCCCC4=O

Isomeric SMILES

CCN1C(=NN=C1SCC2=NC3=CC=CC=C3C(=C2C(=O)OCC)C)CN4CCCCCC4=O

InChI

InChI=1S/C25H31N5O3S/c1-4-30-21(15-29-14-10-6-7-13-22(29)31)27-28-25(30)34-16-20-23(24(32)33-5-2)17(3)18-11-8-9-12-19(18)26-20/h8-9,11-12H,4-7,10,13-16H2,1-3H3