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

Systemtic Name: 4-[[1-(4-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 2-methylbenzoate Openeye Name: 4-[1-(p-tolyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-methylbenzoate CAS Name: 2-methylbenzoic acid 4-[[1-(4-methylphenyl)-5-tetrazolyl]thio]but-2-ynyl ester IUPAC Name: 4-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-methylbenzoate Traditional Name: 2-methylbenzoic acid 4-[[1-(p-tolyl)tetrazol-5-yl]thio]but-2-ynyl ester Formula: C20H18N4O2S MolecularWeight: 378.44752

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=NN=N2)SCC#CCOC(=O)C3=CC=CC=C3C

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=NN=N2)SCC#CCOC(=O)C3=CC=CC=C3C

InChI

InChI=1S/C20H18N4O2S/c1-15-9-11-17(12-10-15)24-20(21-22-23-24)27-14-6-5-13-26-19(25)18-8-4-3-7-16(18)2/h3-4,7-12H,13-14H2,1-2H3