8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-4H-1,3-benzodioxine-6-carboxylic acid

Systemtic Name: 8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-4H-1,3-benzodioxine-6-carboxylic acid Openeye Name: 8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-4H-1,3-benzodioxine-6-carboxylic acid CAS Name: 8-[(1H-1,2,4-triazol-5-ylthio)methyl]-4H-1,3-benzodioxin-6-carboxylic acid IUPAC Name: 8-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-4H-1,3-benzodioxine-6-carboxylic acid Traditional Name: 8-[(1H-1,2,4-triazol-5-ylthio)methyl]-4H-1,3-benzodioxin-6-carboxylic acid Formula: C12H11N3O4S MolecularWeight: 293.29844

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C(=CC(=C2)C(=O)O)CSC3=NC=NN3)OCO1

Isomeric SMILES

C1C2=C(C(=CC(=C2)C(=O)O)CSC3=NC=NN3)OCO1

InChI

InChI=1S/C12H11N3O4S/c16-11(17)7-1-8-3-18-6-19-10(8)9(2-7)4-20-12-13-5-14-15-12/h1-2,5H,3-4,6H2,(H,16,17)(H,13,14,15)