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

Systemtic Name: 4-[[1-(4-bromophenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl]but-2-ynyl 4-methylbenzoate Openeye Name: 4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 4-methylbenzoate CAS Name: 4-methylbenzoic 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-methylbenzoate Traditional Name: 4-methylbenzoic acid 4-[[1-(4-bromophenyl)tetrazol-5-yl]thio]but-2-ynyl ester Formula: C19H15BrN4O2S MolecularWeight: 443.317

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)Br

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)OCC#CCSC2=NN=NN2C3=CC=C(C=C3)Br

InChI

InChI=1S/C19H15BrN4O2S/c1-14-4-6-15(7-5-14)18(25)26-12-2-3-13-27-19-21-22-23-24(19)17-10-8-16(20)9-11-17/h4-11H,12-13H2,1H3