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

Systemtic Name: ethyl 4-methyl-2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline-3-carboxylate Openeye Name: ethyl 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-quinoline-3-carboxylate CAS Name: 4-methyl-2-[[[4-(phenylmethyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]-3-quinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-methylquinoline-3-carboxylate Traditional Name: 2-[[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]-4-methyl-quinoline-3-carboxylic acid ethyl ester Formula: C28H25N5O2S MolecularWeight: 495.5954

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2N=C1CSC3=NN=C(N3CC4=CC=CC=C4)C5=CN=CC=C5)C

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2N=C1CSC3=NN=C(N3CC4=CC=CC=C4)C5=CN=CC=C5)C

InChI

InChI=1S/C28H25N5O2S/c1-3-35-27(34)25-19(2)22-13-7-8-14-23(22)30-24(25)18-36-28-32-31-26(21-12-9-15-29-16-21)33(28)17-20-10-5-4-6-11-20/h4-16H,3,17-18H2,1-2H3