4-[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoylamino]benzoate

Systemtic Name: 4-[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoylamino]benzoate Openeye Name: 4-[[2-[[4-(4-bromophenyl)-5-(3-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[2-[[4-(4-bromophenyl)-5-(3-pyridinyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]-1-oxoethyl]amino]benzoate IUPAC Name: 4-[[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[[4-(4-bromophenyl)-5-(3-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetyl]amino]benzoate Formula: C22H16BrN5O3S MolecularWeight: 510.36314

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CN=C1)C2=[N+](C(=NN2)SCC(=O)NC3=CC=C(C=C3)C(=O)[O-])C4=CC=C(C=C4)Br

Isomeric SMILES

C1=CC(=CN=C1)C2=[N+](C(=NN2)SCC(=O)NC3=CC=C(C=C3)C(=O)[O-])C4=CC=C(C=C4)Br

InChI

InChI=1S/C22H16BrN5O3S/c23-16-5-9-18(10-6-16)28-20(15-2-1-11-24-12-15)26-27-22(28)32-13-19(29)25-17-7-3-14(4-8-17)21(30)31/h1-12H,13H2,(H2,25,29,30,31)