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

C19H19BrFN5S — CID 11655280

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

5-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (PubChem CID 11655280) has the molecular formula C19H19BrFN5S and a molecular weight of 448.37 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
• PubChem CID: 11655280
• Molecular Formula: C19H19BrFN5S
• Molecular Weight: 448.37 g/mol
• Exact Mass: 447.05
• IUPAC Name: 5-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
• SMILES: Fc1ccc(N2CCN(Cn3[nH]c(-c4ccc(Br)cc4)nc3=S)CC2)cc1
• InChI: InChI=1S/C19H19BrFN5S/c20-15-3-1-14(2-4-15)18-22-19(27)26(23-18)13-24-9-11-25(12-10-24)17-7-5-16(21)6-8-17/h1-8H,9-13H2,(H,22,23,27)
• InChIKey: AUUUKUUWQVSEEJ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 40.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.37
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione (CID 11655280) is 5-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione.

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

The canonical SMILES for 5-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is Fc1ccc(N2CCN(Cn3[nH]c(-c4ccc(Br)cc4)nc3=S)CC2)cc1.

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

The InChIKey is AUUUKUUWQVSEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN5S/c20-15-3-1-14(2-4-15)18-22-19(27)26(23-18)13-24-9-11-25(12-10-24)17-7-5-16(21)6-8-17/h1-8H,9-13H2,(H,22,23,27).

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

5-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 448.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 11655280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).