methyl 4-[[4-methyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[4-methyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-methyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-methyl-5-(4-morpholin-4-iumylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-methyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-methyl-5-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C17H23N4O3S+ MolecularWeight: 363.45452

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)OC)C[NH+]3CCOCC3

Isomeric SMILES

CN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)OC)C[NH+]3CCOCC3

InChI

InChI=1S/C17H22N4O3S/c1-20-15(11-21-7-9-24-10-8-21)18-19-17(20)25-12-13-3-5-14(6-4-13)16(22)23-2/h3-6H,7-12H2,1-2H3/p+1