2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

Systemtic Name: 2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone CAS Name: 2-[[4-(phenylmethyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethanone IUPAC Name: 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]-1-(4-pyridin-1-ium-2-ylpiperazino)ethanone Formula: C25H26N7OS+ MolecularWeight: 472.58524

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CSC3=NN=C(N3CC4=CC=CC=C4)C5=CN=CC=C5

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CSC3=NN=C(N3CC4=CC=CC=C4)C5=CN=CC=C5

InChI

InChI=1S/C25H25N7OS/c33-23(31-15-13-30(14-16-31)22-10-4-5-12-27-22)19-34-25-29-28-24(21-9-6-11-26-17-21)32(25)18-20-7-2-1-3-8-20/h1-12,17H,13-16,18-19H2/p+1