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

Systemtic Name: 4-(3-chloranyl-4-methyl-phenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Openeye Name: 4-(3-chloro-4-methyl-phenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione CAS Name: 4-(3-chloro-4-methylphenyl)-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1,2,4-triazole-3-thione IUPAC Name: 4-(3-chloro-4-methylphenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione Traditional Name: 4-(3-chloro-4-methyl-phenyl)-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione Formula: C18H21ClN7S+ MolecularWeight: 402.92424

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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)Cl

Isomeric SMILES

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

InChI

InChI=1S/C18H20ClN7S/c1-14-3-4-15(11-16(14)19)25-12-22-26(18(25)27)13-23-7-9-24(10-8-23)17-20-5-2-6-21-17/h2-6,11-12H,7-10,13H2,1H3/p+1