3-[3-[2-(7,8-dimethoxy-1-oxidanylidene-phthalazin-2-yl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid

Systemtic Name: 3-[3-[2-(7,8-dimethoxy-1-oxidanylidene-phthalazin-2-yl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Openeye Name: 3-[3-[2-(7,8-dimethoxy-1-oxo-phthalazin-2-yl)ethyl]-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid CAS Name: 3-[3-[2-(7,8-dimethoxy-1-oxo-2-phthalazinyl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid IUPAC Name: 3-[3-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)ethyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Traditional Name: 3-[3-[2-(1-keto-7,8-dimethoxy-phthalazin-2-yl)ethyl]-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid Formula: C21H19N5O5S MolecularWeight: 453.47106

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C2=C(C=C1)C=NN(C2=O)CCC3=NNC(=S)N3C4=CC=CC(=C4)C(=O)O)OC

Isomeric SMILES

COC1=C(C2=C(C=C1)C=NN(C2=O)CCC3=NNC(=S)N3C4=CC=CC(=C4)C(=O)O)OC

InChI

InChI=1S/C21H19N5O5S/c1-30-15-7-6-13-11-22-25(19(27)17(13)18(15)31-2)9-8-16-23-24-21(32)26(16)14-5-3-4-12(10-14)20(28)29/h3-7,10-11H,8-9H2,1-2H3,(H,24,32)(H,28,29)