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

Systemtic Name: 4-[[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 2-methylbenzoate Openeye Name: 4-[1-(o-tolyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-methylbenzoate CAS Name: 2-methylbenzoic acid 4-[[1-(2-methylphenyl)-5-tetrazolyl]thio]but-2-ynyl ester IUPAC Name: 4-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 2-methylbenzoate Traditional Name: 2-methylbenzoic acid 4-[[1-(o-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=CC=C1C(=O)OCC#CCSC2=NN=NN2C3=CC=CC=C3C

Isomeric SMILES

CC1=CC=CC=C1C(=O)OCC#CCSC2=NN=NN2C3=CC=CC=C3C

InChI

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