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

Systemtic Name: 4-[[1-(4-bromophenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 4-bromanylbenzoate Openeye Name: 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate CAS Name: 4-bromobenzoic acid 4-[[1-(4-bromophenyl)-5-tetrazolyl]thio]but-2-ynyl ester IUPAC Name: 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-bromobenzoate Traditional Name: 4-bromobenzoic acid 4-[[1-(4-bromophenyl)tetrazol-5-yl]thio]but-2-ynyl ester Formula: C18H12Br2N4O2S MolecularWeight: 508.18648

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)Br)Br

Isomeric SMILES

C1=CC(=CC=C1C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)Br)Br

InChI

InChI=1S/C18H12Br2N4O2S/c19-14-5-3-13(4-6-14)17(25)26-11-1-2-12-27-18-21-22-23-24(18)16-9-7-15(20)8-10-16/h3-10H,11-12H2