methyl 3-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 3-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[4-phenyl-5-[(1S)-1-(1-piperidin-1-iumyl)ethyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C24H29N4O2S+ MolecularWeight: 437.57766

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=NN=C(N1C2=CC=CC=C2)SCC3=CC=CC(=C3)C(=O)OC)[NH+]4CCCCC4

Isomeric SMILES

C[C@@H](C1=NN=C(N1C2=CC=CC=C2)SCC3=CC=CC(=C3)C(=O)OC)[NH+]4CCCCC4

InChI

InChI=1S/C24H28N4O2S/c1-18(27-14-7-4-8-15-27)22-25-26-24(28(22)21-12-5-3-6-13-21)31-17-19-10-9-11-20(16-19)23(29)30-2/h3,5-6,9-13,16,18H,4,7-8,14-15,17H2,1-2H3/p+1/t18-/m0/s1