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

Systemtic Name: 3-[3-[(7,8-dimethoxy-1-oxidanylidene-phthalazin-2-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Openeye Name: 3-[3-[(7,8-dimethoxy-1-oxo-phthalazin-2-yl)methyl]-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid CAS Name: 3-[3-[(7,8-dimethoxy-1-oxo-2-phthalazinyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid IUPAC Name: 3-[3-[(7,8-dimethoxy-1-oxophthalazin-2-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Traditional Name: 3-[3-[(1-keto-7,8-dimethoxy-phthalazin-2-yl)methyl]-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid Formula: C20H17N5O5S MolecularWeight: 439.44448

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C2=C(C=C1)C=NN(C2=O)CC3=NNC(=S)N3C4=CC=CC(=C4)C(=O)O)OC

Isomeric SMILES

COC1=C(C2=C(C=C1)C=NN(C2=O)CC3=NNC(=S)N3C4=CC=CC(=C4)C(=O)O)OC

InChI

InChI=1S/C20H17N5O5S/c1-29-14-7-6-12-9-21-24(18(26)16(12)17(14)30-2)10-15-22-23-20(31)25(15)13-5-3-4-11(8-13)19(27)28/h3-9H,10H2,1-2H3,(H,23,31)(H,27,28)