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

Systemtic Name: sodium 4-[3-pyridin-2-yl-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate hydrate Openeye Name: sodium 4-[3-(2-pyridyl)-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate hydrate CAS Name: sodium 4-[3-(2-pyridinyl)-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate hydrate IUPAC Name: sodium 4-[3-pyridin-2-yl-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]benzenesulfonate hydrate Traditional Name: sodium 4-[3-(2-pyridyl)-5-(4-sulfophenyl)-1,2,4-triazin-6-yl]besylate hydrate Formula: C20H15N4NaO7S2 MolecularWeight: 510.47547

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)O.O.[Na+]

Isomeric SMILES

C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)O.O.[Na+]

InChI

InChI=1S/C20H14N4O6S2.Na.H2O/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;;/h1-12H,(H,25,26,27)(H,28,29,30);;1H2/q;+1;/p-1