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

Systemtic Name: 5-(4-tert-butylphenyl)-4-(2-methylphenyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-(4-tert-butylphenyl)-4-(o-tolyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-(4-tert-butylphenyl)-4-(2-methylphenyl)-2-(1-piperidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-(4-tert-butylphenyl)-4-(2-methylphenyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-(4-tert-butylphenyl)-4-(o-tolyl)-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C25H33N4S+ MolecularWeight: 421.62132

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H32N4S/c1-19-10-6-7-11-22(19)29-23(20-12-14-21(15-13-20)25(2,3)4)26-28(24(29)30)18-27-16-8-5-9-17-27/h6-7,10-15H,5,8-9,16-18H2,1-4H3/p+1