2-(azocan-1-ium-1-ylmethyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole-3-thione

Systemtic Name: 2-(azocan-1-ium-1-ylmethyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole-3-thione Openeye Name: 2-(azocan-1-ium-1-ylmethyl)-5-methyl-4-(o-tolyl)-1,2,4-triazole-3-thione CAS Name: 2-(1-azocan-1-iumylmethyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole-3-thione IUPAC Name: 2-(azocan-1-ium-1-ylmethyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole-3-thione Traditional Name: 2-(azocan-1-ium-1-ylmethyl)-5-methyl-4-(o-tolyl)-1,2,4-triazole-3-thione Formula: C18H27N4S+ MolecularWeight: 331.49878

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCCCCCC3)C

Isomeric SMILES

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCCCCCC3)C

InChI

InChI=1S/C18H26N4S/c1-15-10-6-7-11-17(15)22-16(2)19-21(18(22)23)14-20-12-8-4-3-5-9-13-20/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3/p+1