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

Systemtic Name: 5-methyl-4-(phenylmethyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-benzyl-5-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 5-methyl-4-(phenylmethyl)-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-benzyl-5-methyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-benzyl-5-methyl-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Formula: C19H24N7S+ MolecularWeight: 382.50576

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=S)N1CC2=CC=CC=C2)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CC1=NN(C(=S)N1CC2=CC=CC=C2)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C19H23N7S/c1-16-22-26(19(27)25(16)14-17-6-3-2-4-7-17)15-23-10-12-24(13-11-23)18-20-8-5-9-21-18/h2-9H,10-15H2,1H3/p+1