3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane

C24H26F3N5 — CID 70320282

About 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane

3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 70320282) has the molecular formula C24H26F3N5 and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 70320282
• Molecular Formula: C24H26F3N5
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.21
• IUPAC Name: 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane
• SMILES: Cn1c(CCCCN2CC3CC3(c3ccc(C(F)(F)F)nc3)C2)nnc1-c1ccccc1
• InChI: InChI=1S/C24H26F3N5/c1-31-21(29-30-22(31)17-7-3-2-4-8-17)9-5-6-12-32-15-19-13-23(19,16-32)18-10-11-20(28-14-18)24(25,26)27/h2-4,7-8,10-11,14,19H,5-6,9,12-13,15-16H2,1H3
• InChIKey: PTWRHIHHYUAVRG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?

The IUPAC name of 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane (CID 70320282) is 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane is Cn1c(CCCCN2CC3CC3(c3ccc(C(F)(F)F)nc3)C2)nnc1-c1ccccc1.

What is the InChIKey of 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?

The InChIKey is PTWRHIHHYUAVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5/c1-31-21(29-30-22(31)17-7-3-2-4-8-17)9-5-6-12-32-15-19-13-23(19,16-32)18-10-11-20(28-14-18)24(25,26)27/h2-4,7-8,10-11,14,19H,5-6,9,12-13,15-16H2,1H3.

What are the key properties of 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?

3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 441.50 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70320282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).