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

Systemtic Name: 4-[[1-(4-bromophenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 3-bromanylbenzoate Openeye Name: 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-bromobenzoate CAS Name: 3-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 3-bromobenzoate Traditional Name: 3-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(=C1)Br)C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)Br

Isomeric SMILES

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

InChI

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