4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione

C21H22ClF3N8S — CID 46209904

About 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione

4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 46209904) has the molecular formula C21H22ClF3N8S and a molecular weight of 510.98 g/mol. Its IUPAC name is 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione
• PubChem CID: 46209904
• Molecular Formula: C21H22ClF3N8S
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.13
• IUPAC Name: 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione
• SMILES: Cc1cc(C)nc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc(Cl)cc4)c3=S)CC2)n1
• InChI: InChI=1S/C21H22ClF3N8S/c1-14-11-15(2)28-19(27-14)31-9-7-30(8-10-31)13-32-20(34)33(18(29-32)21(23,24)25)26-12-16-3-5-17(22)6-4-16/h3-6,11-12H,7-10,13H2,1-2H3/b26-12+
• InChIKey: ZUZBOTJJBNAHLL-RPPGKUMJSA-N
• XLogP: 4.16
• TPSA: 67.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione?

The IUPAC name of 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 46209904) is 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione?

The canonical SMILES for 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione is Cc1cc(C)nc(N2CCN(Cn3nc(C(F)(F)F)n(/N=C/c4ccc(Cl)cc4)c3=S)CC2)n1.

What is the InChIKey of 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione?

The InChIKey is ZUZBOTJJBNAHLL-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H22ClF3N8S/c1-14-11-15(2)28-19(27-14)31-9-7-30(8-10-31)13-32-20(34)33(18(29-32)21(23,24)25)26-12-16-3-5-17(22)6-4-16/h3-6,11-12H,7-10,13H2,1-2H3/b26-12+.

What are the key properties of 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione?

4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 510.98 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-(4-chlorophenyl)methylideneamino]-2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 46209904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).