4-(2-methylphenyl)-5-(phenoxymethyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 4-(2-methylphenyl)-5-(phenoxymethyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 4-(o-tolyl)-5-(phenoxymethyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 4-(2-methylphenyl)-5-(phenoxymethyl)-2-(1-piperidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 4-(2-methylphenyl)-5-(phenoxymethyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 4-(o-tolyl)-5-(phenoxymethyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C22H27N4OS+ MolecularWeight: 395.54098

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCCCC3)COC4=CC=CC=C4

Isomeric SMILES

CC1=CC=CC=C1N2C(=NN(C2=S)C[NH+]3CCCCC3)COC4=CC=CC=C4

InChI

InChI=1S/C22H26N4OS/c1-18-10-6-7-13-20(18)26-21(16-27-19-11-4-2-5-12-19)23-25(22(26)28)17-24-14-8-3-9-15-24/h2,4-7,10-13H,3,8-9,14-17H2,1H3/p+1