3-[bis(oxidanyl)methyl]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid

Systemtic Name: 3-[bis(oxidanyl)methyl]-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid Openeye Name: 3-(dihydroxymethyl)-5-(3-phenyl-5-thioxo-1H-1,2,4-triazol-4-yl)benzoic acid CAS Name: 3-(dihydroxymethyl)-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid IUPAC Name: 3-(dihydroxymethyl)-5-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid Traditional Name: 3-(dihydroxymethyl)-5-(3-phenyl-5-thioxo-1H-1,2,4-triazol-4-yl)benzoic acid Formula: C16H13N3O4S MolecularWeight: 343.35712

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NNC(=S)N2C3=CC(=CC(=C3)C(O)O)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=NNC(=S)N2C3=CC(=CC(=C3)C(O)O)C(=O)O

InChI

InChI=1S/C16H13N3O4S/c20-14(21)10-6-11(15(22)23)8-12(7-10)19-13(17-18-16(19)24)9-4-2-1-3-5-9/h1-8,14,20-21H,(H,18,24)(H,22,23)