3-[4-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine

Systemtic Name: 3-[4-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine Openeye Name: 3-[4-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine CAS Name: 3-[4-(4-methoxyphenyl)-5-[2-(1-piperidin-1-iumyl)ethylthio]-1,2,4-triazol-3-yl]pyridine IUPAC Name: 3-[4-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]pyridine Traditional Name: 3-[4-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethylthio)-1,2,4-triazol-3-yl]pyridine Formula: C21H26N5OS+ MolecularWeight: 396.52904

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C(=NN=C2SCC[NH+]3CCCCC3)C4=CN=CC=C4

Isomeric SMILES

COC1=CC=C(C=C1)N2C(=NN=C2SCC[NH+]3CCCCC3)C4=CN=CC=C4

InChI

InChI=1S/C21H25N5OS/c1-27-19-9-7-18(8-10-19)26-20(17-6-5-11-22-16-17)23-24-21(26)28-15-14-25-12-3-2-4-13-25/h5-11,16H,2-4,12-15H2,1H3/p+1