2-(azepan-1-ium-1-ylmethyl)-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole-3-thione

Systemtic Name: 2-(azepan-1-ium-1-ylmethyl)-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole-3-thione Openeye Name: 2-(azepan-1-ium-1-ylmethyl)-4-(m-tolyl)-5-phenyl-1,2,4-triazole-3-thione CAS Name: 2-(1-azepan-1-iumylmethyl)-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole-3-thione IUPAC Name: 2-(azepan-1-ium-1-ylmethyl)-4-(3-methylphenyl)-5-phenyl-1,2,4-triazole-3-thione Traditional Name: 2-(azepan-1-ium-1-ylmethyl)-4-(m-tolyl)-5-phenyl-1,2,4-triazole-3-thione Formula: C22H27N4S+ MolecularWeight: 379.54158

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2C(=NN(C2=S)C[NH+]3CCCCCC3)C4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)N2C(=NN(C2=S)C[NH+]3CCCCCC3)C4=CC=CC=C4

InChI

InChI=1S/C22H26N4S/c1-18-10-9-13-20(16-18)26-21(19-11-5-4-6-12-19)23-25(22(26)27)17-24-14-7-2-3-8-15-24/h4-6,9-13,16H,2-3,7-8,14-15,17H2,1H3/p+1