methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Systemtic Name: methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate Openeye Name: methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate CAS Name: 3-[[[4-(4-fluorophenyl)-5-(1-piperidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 3-[[4-(4-fluorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate Traditional Name: 3-[[[4-(4-fluorophenyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]furan-2-carboxylic acid methyl ester Formula: C21H24FN4O3S+ MolecularWeight: 431.503663

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CO1)CSC2=NN=C(N2C3=CC=C(C=C3)F)C[NH+]4CCCCC4

Isomeric SMILES

COC(=O)C1=C(C=CO1)CSC2=NN=C(N2C3=CC=C(C=C3)F)C[NH+]4CCCCC4

InChI

InChI=1S/C21H23FN4O3S/c1-28-20(27)19-15(9-12-29-19)14-30-21-24-23-18(13-25-10-3-2-4-11-25)26(21)17-7-5-16(22)6-8-17/h5-9,12H,2-4,10-11,13-14H2,1H3/p+1