5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

C25H23F2N5S — CID 2349422

About 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione

5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 2349422) has the molecular formula C25H23F2N5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
• PubChem CID: 2349422
• Molecular Formula: C25H23F2N5S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
• SMILES: Fc1ccc(-c2nn(CN3CCN(c4ccccc4F)CC3)c(=S)n2-c2ccccc2)cc1
• InChI: InChI=1S/C25H23F2N5S/c26-20-12-10-19(11-13-20)24-28-31(25(33)32(24)21-6-2-1-3-7-21)18-29-14-16-30(17-15-29)23-9-5-4-8-22(23)27/h1-13H,14-18H2
• InChIKey: NXAIAIWZLHVMHQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 29.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

The IUPAC name of 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione (CID 2349422) is 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione.

What is the SMILES notation for 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

The canonical SMILES for 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is Fc1ccc(-c2nn(CN3CCN(c4ccccc4F)CC3)c(=S)n2-c2ccccc2)cc1.

What is the InChIKey of 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

The InChIKey is NXAIAIWZLHVMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5S/c26-20-12-10-19(11-13-20)24-28-31(25(33)32(24)21-6-2-1-3-7-21)18-29-14-16-30(17-15-29)23-9-5-4-8-22(23)27/h1-13H,14-18H2.

What are the key properties of 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione?

5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 463.56 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2349422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).