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

Systemtic Name: methyl 4-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate Openeye Name: methyl 4-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate CAS Name: 4-methyl-2-[[(1-phenyl-1,2,4-triazol-3-yl)thio]methyl]-3-quinolinecarboxylic acid methyl ester IUPAC Name: methyl 4-methyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate Traditional Name: 4-methyl-2-[[(1-phenyl-1,2,4-triazol-3-yl)thio]methyl]quinoline-3-carboxylic acid methyl ester Formula: C21H18N4O2S MolecularWeight: 390.45822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC2=CC=CC=C12)CSC3=NN(C=N3)C4=CC=CC=C4)C(=O)OC

Isomeric SMILES

CC1=C(C(=NC2=CC=CC=C12)CSC3=NN(C=N3)C4=CC=CC=C4)C(=O)OC

InChI

InChI=1S/C21H18N4O2S/c1-14-16-10-6-7-11-17(16)23-18(19(14)20(26)27-2)12-28-21-22-13-25(24-21)15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3