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

Systemtic Name: methyl 8-[(5-azanyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate Openeye Name: methyl 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-carboxylic acid methyl ester IUPAC Name: methyl 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-carboxylic acid methyl ester Formula: C13H14N4O4S MolecularWeight: 322.33966

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C(=C1)CSC3=NNC(=N3)N)OCOC2

Isomeric SMILES

COC(=O)C1=CC2=C(C(=C1)CSC3=NNC(=N3)N)OCOC2

InChI

InChI=1S/C13H14N4O4S/c1-19-11(18)7-2-8-4-20-6-21-10(8)9(3-7)5-22-13-15-12(14)16-17-13/h2-3H,4-6H2,1H3,(H3,14,15,16,17)