N-(4-cyanophenyl)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamide

Systemtic Name: N-(4-cyanophenyl)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamide Openeye Name: 2-[[4-allyl-5-(2-piperidin-1-ium-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-cyanophenyl)acetamide CAS Name: N-(4-cyanophenyl)-2-[[5-[2-(1-piperidin-1-iumyl)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]acetamide IUPAC Name: N-(4-cyanophenyl)-2-[[5-(2-piperidin-1-ium-1-ylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide Traditional Name: 2-[[4-allyl-5-(2-piperidin-1-ium-1-ylethyl)-1,2,4-triazol-3-yl]thio]-N-(4-cyanophenyl)acetamide Formula: C21H27N6OS+ MolecularWeight: 411.54368

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C#N)CC[NH+]3CCCCC3

Isomeric SMILES

C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)C#N)CC[NH+]3CCCCC3

InChI

InChI=1S/C21H26N6OS/c1-2-11-27-19(10-14-26-12-4-3-5-13-26)24-25-21(27)29-16-20(28)23-18-8-6-17(15-22)7-9-18/h2,6-9H,1,3-5,10-14,16H2,(H,23,28)/p+1