2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[5-cyclopropyl-4-[3-(dimethylammonio)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[5-cyclopropyl-4-[3-(dimethylammonio)propyl]-1,2,4-triazol-3-yl]thio]acetate IUPAC Name: 2-[[5-cyclopropyl-4-[3-(dimethylazaniumyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-cyclopropyl-4-[3-(dimethylammonio)propyl]-1,2,4-triazol-3-yl]thio]acetate Formula: C12H20N4O2S MolecularWeight: 284.3778

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCN1C(=NN=C1SCC(=O)[O-])C2CC2

Isomeric SMILES

C[NH+](C)CCCN1C(=NN=C1SCC(=O)[O-])C2CC2

InChI

InChI=1S/C12H20N4O2S/c1-15(2)6-3-7-16-11(9-4-5-9)13-14-12(16)19-8-10(17)18/h9H,3-8H2,1-2H3,(H,17,18)