4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C21H24F3N7S — CID 27084746

About 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 27084746) has the molecular formula C21H24F3N7S and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

• Compound Name: 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• PubChem CID: 27084746
• Molecular Formula: C21H24F3N7S
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.18
• IUPAC Name: 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
• SMILES: CCCn1c(-c2ccncc2)nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1=S
• InChI: InChI=1S/C21H24F3N7S/c1-2-9-30-19(16-5-7-25-8-6-16)27-31(20(30)32)15-28-10-12-29(13-11-28)18-4-3-17(14-26-18)21(22,23)24/h3-8,14H,2,9-13,15H2,1H3
• InChIKey: JDLMEGPESBLEGH-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 55.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The IUPAC name of 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 27084746) is 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

What is the SMILES notation for 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The canonical SMILES for 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is CCCn1c(-c2ccncc2)nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1=S.

What is the InChIKey of 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

The InChIKey is JDLMEGPESBLEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7S/c1-2-9-30-19(16-5-7-25-8-6-16)27-31(20(30)32)15-28-10-12-29(13-11-28)18-4-3-17(14-26-18)21(22,23)24/h3-8,14H,2,9-13,15H2,1H3.

What are the key properties of 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?

4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 463.53 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-propyl-5-pyridin-4-yl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 27084746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).