sodium 4-[3-(2-carboxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonate

Systemtic Name: sodium 4-[3-(2-carboxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonate Openeye Name: sodium 4-[3-(2-carboxyethyl)-5-thioxo-1H-1,2,4-triazol-4-yl]benzenesulfonate CAS Name: sodium 4-[3-(2-carboxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonate IUPAC Name: sodium 4-[3-(2-carboxyethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonate Traditional Name: sodium 4-[3-(2-carboxyethyl)-5-thioxo-1H-1,2,4-triazol-4-yl]besylate Formula: C11H10N3NaO5S2 MolecularWeight: 351.33397

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N2C(=NNC2=S)CCC(=O)O)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

C1=CC(=CC=C1N2C(=NNC2=S)CCC(=O)O)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C11H11N3O5S2.Na/c15-10(16)6-5-9-12-13-11(20)14(9)7-1-3-8(4-2-7)21(17,18)19;/h1-4H,5-6H2,(H,13,20)(H,15,16)(H,17,18,19);/q;+1/p-1