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

Systemtic Name: 4-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenecarbonitrile Openeye Name: 4-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile CAS Name: 4-[[[4-phenyl-5-(1-piperidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile IUPAC Name: 4-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile Traditional Name: 4-[[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile Formula: C22H24N5S+ MolecularWeight: 390.52446

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CC[NH+](CC1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C22H23N5S/c23-15-18-9-11-19(12-10-18)17-28-22-25-24-21(16-26-13-5-2-6-14-26)27(22)20-7-3-1-4-8-20/h1,3-4,7-12H,2,5-6,13-14,16-17H2/p+1