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

Systemtic Name: 4-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Openeye Name: 4-[3-(1,3-benzodioxol-5-yl)-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid CAS Name: 4-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid IUPAC Name: 4-[3-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzoic acid Traditional Name: 4-[3-(1,3-benzodioxol-5-yl)-5-thioxo-1H-1,2,4-triazol-4-yl]benzoic acid Formula: C16H11N3O4S MolecularWeight: 341.34124

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C3=NNC(=S)N3C4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C3=NNC(=S)N3C4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C16H11N3O4S/c20-15(21)9-1-4-11(5-2-9)19-14(17-18-16(19)24)10-3-6-12-13(7-10)23-8-22-12/h1-7H,8H2,(H,18,24)(H,20,21)