methyl 4-[[(3S)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-(5-allylsulfanyl-4-methyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-[4-methyl-5-(prop-2-enylthio)-1,2,4-triazol-3-yl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-[5-(allylthio)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C20H27N4O2S+ MolecularWeight: 387.51898

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC=C)C2CCC[NH+](C2)CC3=CC=C(C=C3)C(=O)OC

Isomeric SMILES

CN1C(=NN=C1SCC=C)[C@H]2CCC[NH+](C2)CC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C20H26N4O2S/c1-4-12-27-20-22-21-18(23(20)2)17-6-5-11-24(14-17)13-15-7-9-16(10-8-15)19(25)26-3/h4,7-10,17H,1,5-6,11-14H2,2-3H3/p+1/t17-/m0/s1