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

Systemtic Name: 4-[[1-(4-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 3-bromanylbenzoate Openeye Name: 4-[1-(p-tolyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate CAS Name: 3-bromobenzoic 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-bromobenzoate Traditional Name: 3-bromobenzoic acid 4-[[1-(p-tolyl)tetrazol-5-yl]thio]but-2-ynyl ester Formula: C19H15BrN4O2S MolecularWeight: 443.317

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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)Br

Isomeric SMILES

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

InChI

InChI=1S/C19H15BrN4O2S/c1-14-7-9-17(10-8-14)24-19(21-22-23-24)27-12-3-2-11-26-18(25)15-5-4-6-16(20)13-15/h4-10,13H,11-12H2,1H3