methyl 3-[5-methyl-3-oxidanylidene-2-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]propanoate; phenyl phenylmethanesulfonate

Systemtic Name: methyl 3-[5-methyl-3-oxidanylidene-2-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]propanoate; phenyl phenylmethanesulfonate Openeye Name: methyl 3-[5-methyl-3-oxo-2-[2-(4-piperidyl)ethyl]-1,2,4-triazolidin-1-yl]propanoate; phenyl phenylmethanesulfonate CAS Name: 3-[5-methyl-3-oxo-2-[2-(4-piperidinyl)ethyl]-1,2,4-triazolidin-1-yl]propanoic acid methyl ester; phenylmethanesulfonic acid phenyl ester IUPAC Name: methyl 3-[5-methyl-3-oxo-2-(2-piperidin-4-ylethyl)-1,2,4-triazolidin-1-yl]propanoate; phenyl phenylmethanesulfonate Traditional Name: 3-[3-keto-5-methyl-2-[2-(4-piperidyl)ethyl]-1,2,4-triazolidin-1-yl]propionic acid methyl ester; phenylmethanesulfonic acid phenyl ester Formula: C27H38N4O6S MolecularWeight: 546.67882

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Descriptors Computed from Structure

Canonical SMILES:

CC1NC(=O)N(N1CCC(=O)OC)CCC2CCNCC2.C1=CC=C(C=C1)CS(=O)(=O)OC2=CC=CC=C2

Isomeric SMILES

CC1NC(=O)N(N1CCC(=O)OC)CCC2CCNCC2.C1=CC=C(C=C1)CS(=O)(=O)OC2=CC=CC=C2

InChI

InChI=1S/C14H26N4O3.C13H12O3S/c1-11-16-14(20)18(17(11)10-6-13(19)21-2)9-5-12-3-7-15-8-4-12;14-17(15,11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h11-12,15H,3-10H2,1-2H3,(H,16,20);1-10H,11H2