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

Systemtic Name: 5-(3-methylphenyl)-4-propyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 5-(m-tolyl)-4-propyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 5-(3-methylphenyl)-4-propyl-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 5-(3-methylphenyl)-4-propyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 5-(m-tolyl)-4-propyl-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Formula: C21H28N7S+ MolecularWeight: 410.55892

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=NC=CC=N3)C4=CC(=CC=C4)C

Isomeric SMILES

CCCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=NC=CC=N3)C4=CC(=CC=C4)C

InChI

InChI=1S/C21H27N7S/c1-3-10-27-19(18-7-4-6-17(2)15-18)24-28(21(27)29)16-25-11-13-26(14-12-25)20-22-8-5-9-23-20/h4-9,15H,3,10-14,16H2,1-2H3/p+1