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

Systemtic Name: 4-[[1-(2-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 3-methylbenzoate Openeye Name: 4-[1-(o-tolyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate CAS Name: 3-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 3-methylbenzoate Traditional Name: 3-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(=C1)C(=O)OCC#CCSC2=NN=NN2C3=CC=CC=C3C

Isomeric SMILES

CC1=CC=CC(=C1)C(=O)OCC#CCSC2=NN=NN2C3=CC=CC=C3C

InChI

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