8-[(5-azanyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate

Systemtic Name: 8-[(5-azanyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate Openeye Name: 8-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate CAS Name: 8-[[(5-amino-1H-1,2,4-triazol-3-yl)thio]methyl]-4H-1,3-benzodioxin-6-carboxylate IUPAC Name: 8-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate Traditional Name: 8-[[(5-amino-1H-1,2,4-triazol-3-yl)thio]methyl]-4H-1,3-benzodioxin-6-carboxylate Formula: C12H11N4O4S- MolecularWeight: 307.30514

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C(=CC(=C2)C(=O)[O-])CSC3=NNC(=N3)N)OCO1

Isomeric SMILES

C1C2=C(C(=CC(=C2)C(=O)[O-])CSC3=NNC(=N3)N)OCO1

InChI

InChI=1S/C12H12N4O4S/c13-11-14-12(16-15-11)21-4-8-2-6(10(17)18)1-7-3-19-5-20-9(7)8/h1-2H,3-5H2,(H,17,18)(H3,13,14,15,16)/p-1