2-[[4-azaniumyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[4-azaniumyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-azaniumyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[4-ammonio-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]thio]acetate IUPAC Name: 2-[[4-azaniumyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-ammonio-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]thio]acetate Formula: C12H14N4O4S MolecularWeight: 310.32896

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN=C(N2[NH3+])SCC(=O)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN=C(N2[NH3+])SCC(=O)[O-])OC

InChI

InChI=1S/C12H14N4O4S/c1-19-8-4-3-7(5-9(8)20-2)11-14-15-12(16(11)13)21-6-10(17)18/h3-5H,6,13H2,1-2H3,(H,17,18)