methyl 1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ium-1-ylmethyl)-1,2,3-triazole-4-carboxylate

Systemtic Name: methyl 1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ium-1-ylmethyl)-1,2,3-triazole-4-carboxylate Openeye Name: methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ium-1-ylmethyl)triazole-4-carboxylate CAS Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azepan-1-iumylmethyl)-4-triazolecarboxylic acid methyl ester IUPAC Name: methyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ium-1-ylmethyl)triazole-4-carboxylate Traditional Name: 1-(4-aminofurazan-3-yl)-5-(azepan-1-ium-1-ylmethyl)triazole-4-carboxylic acid methyl ester Formula: C13H20N7O3+ MolecularWeight: 322.343

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(N(N=N1)C2=NON=C2N)C[NH+]3CCCCCC3

Isomeric SMILES

COC(=O)C1=C(N(N=N1)C2=NON=C2N)C[NH+]3CCCCCC3

InChI

InChI=1S/C13H19N7O3/c1-22-13(21)10-9(8-19-6-4-2-3-5-7-19)20(18-15-10)12-11(14)16-23-17-12/h2-8H2,1H3,(H2,14,16)/p+1