methyl 3-[1-(4-cyanophenyl)-4-cyclohexyl-5-oxidanylidene-1,2,4-triazol-4-ium-4-yl]propanoate

Systemtic Name: methyl 3-[1-(4-cyanophenyl)-4-cyclohexyl-5-oxidanylidene-1,2,4-triazol-4-ium-4-yl]propanoate Openeye Name: methyl 3-[1-(4-cyanophenyl)-4-cyclohexyl-5-oxo-1,2,4-triazol-4-ium-4-yl]propanoate CAS Name: 3-[1-(4-cyanophenyl)-4-cyclohexyl-5-oxo-1,2,4-triazol-4-ium-4-yl]propanoic acid methyl ester IUPAC Name: methyl 3-[1-(4-cyanophenyl)-4-cyclohexyl-5-oxo-1,2,4-triazol-4-ium-4-yl]propanoate Traditional Name: 3-[1-(4-cyanophenyl)-4-cyclohexyl-5-keto-1,2,4-triazol-4-ium-4-yl]propionic acid methyl ester Formula: C19H23N4O3+ MolecularWeight: 355.41092

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC[N+]1(C=NN(C1=O)C2=CC=C(C=C2)C#N)C3CCCCC3

Isomeric SMILES

COC(=O)CC[N+]1(C=NN(C1=O)C2=CC=C(C=C2)C#N)C3CCCCC3

InChI

InChI=1S/C19H23N4O3/c1-26-18(24)11-12-23(17-5-3-2-4-6-17)14-21-22(19(23)25)16-9-7-15(13-20)8-10-16/h7-10,14,17H,2-6,11-12H2,1H3/q+1