4-[[1-(4-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate

Systemtic Name: 4-[[1-(4-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 1-benzofuran-2-carboxylate Openeye Name: 4-[1-(p-tolyl)tetrazol-5-yl]sulfanylbut-2-ynyl benzofuran-2-carboxylate CAS Name: 2-benzofurancarboxylic acid 4-[[1-(4-methylphenyl)-5-tetrazolyl]thio]but-2-ynyl ester IUPAC Name: 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 1-benzofuran-2-carboxylate Traditional Name: coumarilic acid 4-[[1-(p-tolyl)tetrazol-5-yl]thio]but-2-ynyl ester Formula: C21H16N4O3S MolecularWeight: 404.44174

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=NN=N2)SCC#CCOC(=O)C3=CC4=CC=CC=C4O3

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=NN=N2)SCC#CCOC(=O)C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C21H16N4O3S/c1-15-8-10-17(11-9-15)25-21(22-23-24-25)29-13-5-4-12-27-20(26)19-14-16-6-2-3-7-18(16)28-19/h2-3,6-11,14H,12-13H2,1H3