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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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