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

Systemtic Name: 2-(azocan-1-ium-1-ylmethyl)-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione Openeye Name: 2-(azocan-1-ium-1-ylmethyl)-4-phenyl-5-(3-pyridyl)-1,2,4-triazole-3-thione CAS Name: 2-(1-azocan-1-iumylmethyl)-4-phenyl-5-(3-pyridinyl)-1,2,4-triazole-3-thione IUPAC Name: 2-(azocan-1-ium-1-ylmethyl)-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione Traditional Name: 2-(azocan-1-ium-1-ylmethyl)-4-phenyl-5-(3-pyridyl)-1,2,4-triazole-3-thione Formula: C21H26N5S+ MolecularWeight: 380.52964

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N5S/c27-21-25(17-24-14-7-2-1-3-8-15-24)23-20(18-10-9-13-22-16-18)26(21)19-11-5-4-6-12-19/h4-6,9-13,16H,1-3,7-8,14-15,17H2/p+1