2-(azepan-1-ium-1-ylmethyl)-5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole-3-thione

Systemtic Name: 2-(azepan-1-ium-1-ylmethyl)-5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole-3-thione Openeye Name: 2-(azepan-1-ium-1-ylmethyl)-5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole-3-thione CAS Name: 2-(1-azepan-1-iumylmethyl)-5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole-3-thione IUPAC Name: 2-(azepan-1-ium-1-ylmethyl)-5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole-3-thione Traditional Name: 2-(azepan-1-ium-1-ylmethyl)-5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole-3-thione Formula: C23H29N4OS+ MolecularWeight: 409.56756

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCCCCC4

Isomeric SMILES

CC1=CC=CC=C1OCC2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCCCCC4

InChI

InChI=1S/C23H28N4OS/c1-19-11-7-8-14-21(19)28-17-22-24-26(18-25-15-9-2-3-10-16-25)23(29)27(22)20-12-5-4-6-13-20/h4-8,11-14H,2-3,9-10,15-18H2,1H3/p+1