4-[[4-(phenylmethyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(phenylmethyl)-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenecarbonitrile Openeye Name: 4-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile CAS Name: 4-[[[4-(phenylmethyl)-5-(1-piperidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile IUPAC Name: 4-[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile Traditional Name: 4-[[[4-benzyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile Formula: C23H26N5S+ MolecularWeight: 404.55104

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=NN=C(N2CC3=CC=CC=C3)SCC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CC[NH+](CC1)CC2=NN=C(N2CC3=CC=CC=C3)SCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C23H25N5S/c24-15-19-9-11-21(12-10-19)18-29-23-26-25-22(17-27-13-5-2-6-14-27)28(23)16-20-7-3-1-4-8-20/h1,3-4,7-12H,2,5-6,13-14,16-18H2/p+1