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

Systemtic Name: 5-[(4-tert-butylphenyl)sulfanylmethyl]-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-one Openeye Name: 5-[(4-tert-butylphenyl)sulfanylmethyl]-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-one CAS Name: 5-[[(4-tert-butylphenyl)thio]methyl]-4-phenyl-2-(1-piperidin-1-iumylmethyl)-1,2,4-triazol-3-one IUPAC Name: 5-[(4-tert-butylphenyl)sulfanylmethyl]-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-one Traditional Name: 5-[[(4-tert-butylphenyl)thio]methyl]-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-one Formula: C25H33N4OS+ MolecularWeight: 437.62072

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H32N4OS/c1-25(2,3)20-12-14-22(15-13-20)31-18-23-26-28(19-27-16-8-5-9-17-27)24(30)29(23)21-10-6-4-7-11-21/h4,6-7,10-15H,5,8-9,16-19H2,1-3H3/p+1