4-[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoyl]-2-oxidanyl-phenolate

Systemtic Name: 4-[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoyl]-2-oxidanyl-phenolate Openeye Name: 4-[2-[[4-(4-bromophenyl)-5-(3-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxy-phenolate CAS Name: 4-[2-[[4-(4-bromophenyl)-5-(3-pyridinyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]-1-oxoethyl]-2-hydroxyphenolate IUPAC Name: 4-[2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate Traditional Name: 4-[2-[[4-(4-bromophenyl)-5-(3-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetyl]-2-hydroxy-phenolate Formula: C21H15BrN4O3S MolecularWeight: 483.3378

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H15BrN4O3S/c22-15-4-6-16(7-5-15)26-20(14-2-1-9-23-11-14)24-25-21(26)30-12-19(29)13-3-8-17(27)18(28)10-13/h1-11H,12H2,(H2,27,28,29)