1-phenyl-2-[[4-(phenylmethyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-phenyl-2-[[4-(phenylmethyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone CAS Name: 1-phenyl-2-[[4-(phenylmethyl)-5-(1-piperidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone Traditional Name: 2-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]-1-phenyl-ethanone Formula: C23H27N4OS+ MolecularWeight: 407.55168

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=NN=C(N2CC3=CC=CC=C3)SCC(=O)C4=CC=CC=C4

Isomeric SMILES

C1CC[NH+](CC1)CC2=NN=C(N2CC3=CC=CC=C3)SCC(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H26N4OS/c28-21(20-12-6-2-7-13-20)18-29-23-25-24-22(17-26-14-8-3-9-15-26)27(23)16-19-10-4-1-5-11-19/h1-2,4-7,10-13H,3,8-9,14-18H2/p+1