2-[[4-(phenylmethyl)-5-pyridin-4-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-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone CAS Name: 2-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethanone IUPAC Name: 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-[[4-benzyl-5-(4-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=CC=NC=C5

Isomeric SMILES

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

InChI

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