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

C24H26ClF3N6S — CID 53376123

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

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione (PubChem CID 53376123) has the molecular formula C24H26ClF3N6S and a molecular weight of 523.03 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione
• PubChem CID: 53376123
• Molecular Formula: C24H26ClF3N6S
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.16
• IUPAC Name: 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione
• SMILES: Cc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c2=S)cc1C
• InChI: InChI=1S/C24H26ClF3N6S/c1-17-3-4-20(13-18(17)2)14-29-34-22(24(26,27)28)30-33(23(34)35)16-32-11-9-31(10-12-32)15-19-5-7-21(25)8-6-19/h3-8,13-14H,9-12,15-16H2,1-2H3/b29-14+
• InChIKey: DWCODMVITFDKDA-IPPBACCNSA-N
• XLogP: 5.36
• TPSA: 41.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione (CID 53376123) is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione.

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

The canonical SMILES for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione is Cc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c2=S)cc1C.

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

The InChIKey is DWCODMVITFDKDA-IPPBACCNSA-N. The full InChI is InChI=1S/C24H26ClF3N6S/c1-17-3-4-20(13-18(17)2)14-29-34-22(24(26,27)28)30-33(23(34)35)16-32-11-9-31(10-12-32)15-19-5-7-21(25)8-6-19/h3-8,13-14H,9-12,15-16H2,1-2H3/b29-14+.

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

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione has a molecular weight of 523.03 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[(E)-(3,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 53376123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).