5-[(4-methoxyphenyl)sulfanylmethyl]-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-one

Systemtic Name: 5-[(4-methoxyphenyl)sulfanylmethyl]-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-one Openeye Name: 5-[(4-methoxyphenyl)sulfanylmethyl]-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-one CAS Name: 5-[[(4-methoxyphenyl)thio]methyl]-4-phenyl-2-(1-piperidin-1-iumylmethyl)-1,2,4-triazol-3-one IUPAC Name: 5-[(4-methoxyphenyl)sulfanylmethyl]-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-one Traditional Name: 5-[[(4-methoxyphenyl)thio]methyl]-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-one Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)SCC2=NN(C(=O)N2C3=CC=CC=C3)C[NH+]4CCCCC4

Isomeric SMILES

COC1=CC=C(C=C1)SCC2=NN(C(=O)N2C3=CC=CC=C3)C[NH+]4CCCCC4

InChI

InChI=1S/C22H26N4O2S/c1-28-19-10-12-20(13-11-19)29-16-21-23-25(17-24-14-6-3-7-15-24)22(27)26(21)18-8-4-2-5-9-18/h2,4-5,8-13H,3,6-7,14-17H2,1H3/p+1