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

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

Isomeric SMILES

COC1=CC=CC(=C1)C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)Br

InChI

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