4-(3,4-dimethylphenyl)-5-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione

Systemtic Name: 4-(3,4-dimethylphenyl)-5-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-(3,4-dimethylphenyl)-5-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-(3,4-dimethylphenyl)-5-phenyl-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-(3,4-dimethylphenyl)-5-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-(3,4-dimethylphenyl)-5-phenyl-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Formula: C25H28N7S+ MolecularWeight: 458.60172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=NC=CC=N4)C5=CC=CC=C5)C

Isomeric SMILES

CC1=C(C=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCN(CC3)C4=NC=CC=N4)C5=CC=CC=C5)C

InChI

InChI=1S/C25H27N7S/c1-19-9-10-22(17-20(19)2)32-23(21-7-4-3-5-8-21)28-31(25(32)33)18-29-13-15-30(16-14-29)24-26-11-6-12-27-24/h3-12,17H,13-16,18H2,1-2H3/p+1