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

Systemtic Name: 4-[[1-(4-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 3-methylbenzoate Openeye Name: 4-[1-(p-tolyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-methylbenzoate CAS Name: 3-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 3-methylbenzoate Traditional Name: 3-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=C3)C

Isomeric SMILES

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

InChI

InChI=1S/C20H18N4O2S/c1-15-8-10-18(11-9-15)24-20(21-22-23-24)27-13-4-3-12-26-19(25)17-7-5-6-16(2)14-17/h5-11,14H,12-13H2,1-2H3