5-(3,4-dimethoxyphenyl)-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Systemtic Name: 5-(3,4-dimethoxyphenyl)-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Openeye Name: 5-(3,4-dimethoxyphenyl)-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione CAS Name: 5-(3,4-dimethoxyphenyl)-4-phenyl-2-(1-piperidin-1-iumylmethyl)-1,2,4-triazole-3-thione IUPAC Name: 5-(3,4-dimethoxyphenyl)-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Traditional Name: 5-(3,4-dimethoxyphenyl)-4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCCCC4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCCCC4)OC

InChI

InChI=1S/C22H26N4O2S/c1-27-19-12-11-17(15-20(19)28-2)21-23-25(16-24-13-7-4-8-14-24)22(29)26(21)18-9-5-3-6-10-18/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3/p+1