4-[5-sulfanylidene-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-yl]benzoic acid

Systemtic Name: 4-[5-sulfanylidene-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-yl]benzoic acid Openeye Name: 4-[5-thioxo-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-yl]benzoic acid CAS Name: 4-[5-sulfanylidene-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-yl]benzoic acid IUPAC Name: 4-[5-sulfanylidene-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-yl]benzoic acid Traditional Name: 4-[5-thioxo-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-4-yl]benzoic acid Formula: C18H17N3O5S MolecularWeight: 387.40968

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2=NNC(=S)N2C3=CC=C(C=C3)C(=O)O

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2=NNC(=S)N2C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C18H17N3O5S/c1-24-13-8-11(9-14(25-2)15(13)26-3)16-19-20-18(27)21(16)12-6-4-10(5-7-12)17(22)23/h4-9H,1-3H3,(H,20,27)(H,22,23)