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

Systemtic Name: 4-[[1-(2-methoxyphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 4-bromanylbenzoate Openeye Name: 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate CAS Name: 4-bromobenzoic acid 4-[[1-(2-methoxyphenyl)-5-tetrazolyl]thio]but-2-ynyl ester IUPAC Name: 4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate Traditional Name: 4-bromobenzoic acid 4-[[1-(2-methoxyphenyl)tetrazol-5-yl]thio]but-2-ynyl ester Formula: C19H15BrN4O3S MolecularWeight: 459.3164

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2C(=NN=N2)SCC#CCOC(=O)C3=CC=C(C=C3)Br

Isomeric SMILES

COC1=CC=CC=C1N2C(=NN=N2)SCC#CCOC(=O)C3=CC=C(C=C3)Br

InChI

InChI=1S/C19H15BrN4O3S/c1-26-17-7-3-2-6-16(17)24-19(21-22-23-24)28-13-5-4-12-27-18(25)14-8-10-15(20)11-9-14/h2-3,6-11H,12-13H2,1H3