4-[6-[5-(4-sulfonatophenyl)-1,2,4-triazin-3-yl]pyridin-3-yl]benzenesulfonate

Systemtic Name: 4-[6-[5-(4-sulfonatophenyl)-1,2,4-triazin-3-yl]pyridin-3-yl]benzenesulfonate Openeye Name: 4-[6-[5-(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-3-pyridyl]benzenesulfonate CAS Name: 4-[6-[5-(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-3-pyridinyl]benzenesulfonate IUPAC Name: 4-[6-[5-(4-sulfonatophenyl)-1,2,4-triazin-3-yl]pyridin-3-yl]benzenesulfonate Traditional Name: 4-[6-[5-(4-sulfonatophenyl)-1,2,4-triazin-3-yl]-3-pyridyl]besylate Formula: C20H12N4O6S2-2 MolecularWeight: 468.46248

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=CN=C(C=C2)C3=NC(=CN=N3)C4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1C2=CN=C(C=C2)C3=NC(=CN=N3)C4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C20H14N4O6S2/c25-31(26,27)16-6-1-13(2-7-16)15-5-10-18(21-11-15)20-23-19(12-22-24-20)14-3-8-17(9-4-14)32(28,29)30/h1-12H,(H,25,26,27)(H,28,29,30)/p-2