2-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile

Systemtic Name: 2-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile Openeye Name: 2-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile CAS Name: 2-[[4-phenyl-5-[(1S)-1-(1-piperidin-1-iumyl)ethyl]-1,2,4-triazol-3-yl]thio]-3-pyridinecarbonitrile IUPAC Name: 2-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile Traditional Name: 2-[[4-phenyl-5-[(1S)-1-piperidin-1-ium-1-ylethyl]-1,2,4-triazol-3-yl]thio]nicotinonitrile Formula: C21H23N6S+ MolecularWeight: 391.51252

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=NN=C(N1C2=CC=CC=C2)SC3=C(C=CC=N3)C#N)[NH+]4CCCCC4

Isomeric SMILES

C[C@@H](C1=NN=C(N1C2=CC=CC=C2)SC3=C(C=CC=N3)C#N)[NH+]4CCCCC4

InChI

InChI=1S/C21H22N6S/c1-16(26-13-6-3-7-14-26)19-24-25-21(27(19)18-10-4-2-5-11-18)28-20-17(15-22)9-8-12-23-20/h2,4-5,8-12,16H,3,6-7,13-14H2,1H3/p+1/t16-/m0/s1