2-(azocan-1-ium-1-ylmethyl)-4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

Systemtic Name: 2-(azocan-1-ium-1-ylmethyl)-4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione Openeye Name: 2-(azocan-1-ium-1-ylmethyl)-4-benzyl-5-(4-pyridyl)-1,2,4-triazole-3-thione CAS Name: 2-(1-azocan-1-iumylmethyl)-4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione IUPAC Name: 2-(azocan-1-ium-1-ylmethyl)-4-benzyl-5-pyridin-4-yl-1,2,4-triazole-3-thione Traditional Name: 2-(azocan-1-ium-1-ylmethyl)-4-benzyl-5-(4-pyridyl)-1,2,4-triazole-3-thione Formula: C22H28N5S+ MolecularWeight: 394.55622

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CCC1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)CC4=CC=CC=C4

Isomeric SMILES

C1CCC[NH+](CCC1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C22H27N5S/c28-22-26(17-19-9-5-4-6-10-19)21(20-11-13-23-14-12-20)24-27(22)18-25-15-7-2-1-3-8-16-25/h4-6,9-14H,1-3,7-8,15-18H2/p+1