2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

Systemtic Name: 2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione Openeye Name: 4-benzyl-2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-5-(4-pyridyl)-1,2,4-triazole-3-thione CAS Name: 2-[[(2S)-2-ethyl-1-piperidin-1-iumyl]methyl]-4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione IUPAC Name: 4-benzyl-2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione Traditional Name: 4-benzyl-2-[[(2S)-2-ethylpiperidin-1-ium-1-yl]methyl]-5-(4-pyridyl)-1,2,4-triazole-3-thione Formula: C22H28N5S+ MolecularWeight: 394.55622

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=NC=C3)CC4=CC=CC=C4

Isomeric SMILES

CC[C@H]1CCCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=NC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C22H27N5S/c1-2-20-10-6-7-15-25(20)17-27-22(28)26(16-18-8-4-3-5-9-18)21(24-27)19-11-13-23-14-12-19/h3-5,8-9,11-14,20H,2,6-7,10,15-17H2,1H3/p+1/t20-/m0/s1