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

Systemtic Name: ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate Openeye Name: ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate CAS Name: 4-methyl-2-[[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]-3-quinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate Traditional Name: 4-methyl-2-[[(5-phenyl-1H-1,2,4-triazol-3-yl)thio]methyl]quinoline-3-carboxylic acid ethyl ester Formula: C22H20N4O2S MolecularWeight: 404.4848

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2N=C1CSC3=NNC(=N3)C4=CC=CC=C4)C

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2N=C1CSC3=NNC(=N3)C4=CC=CC=C4)C

InChI

InChI=1S/C22H20N4O2S/c1-3-28-21(27)19-14(2)16-11-7-8-12-17(16)23-18(19)13-29-22-24-20(25-26-22)15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,24,25,26)