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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C(=NN=N2)SCC#CCOC(=O)C3=CC(=CC=C3)Br

Isomeric SMILES

COC1=CC=C(C=C1)N2C(=NN=N2)SCC#CCOC(=O)C3=CC(=CC=C3)Br

InChI

InChI=1S/C19H15BrN4O3S/c1-26-17-9-7-16(8-10-17)24-19(21-22-23-24)28-12-3-2-11-27-18(25)14-5-4-6-15(20)13-14/h4-10,13H,11-12H2,1H3