4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C23H30F3N3 — CID 10250720

About 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 10250720) has the molecular formula C23H30F3N3 and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
• PubChem CID: 10250720
• Molecular Formula: C23H30F3N3
• Molecular Weight: 405.51 g/mol
• Exact Mass: 405.24
• IUPAC Name: 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
• SMILES: CCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
• InChI: InChI=1S/C23H30F3N3/c1-3-4-7-10-21-11-14-22(15-12-21,16-13-21)20-28-27-19(29(20)2)17-8-5-6-9-18(17)23(24,25)26/h5-6,8-9H,3-4,7,10-16H2,1-2H3
• InChIKey: VPHWCVUMWQOWOK-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.51
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?

The IUPAC name of 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 10250720) is 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

What is the SMILES notation for 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?

The canonical SMILES for 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is CCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2.

What is the InChIKey of 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?

The InChIKey is VPHWCVUMWQOWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3/c1-3-4-7-10-21-11-14-22(15-12-21,16-13-21)20-28-27-19(29(20)2)17-8-5-6-9-18(17)23(24,25)26/h5-6,8-9H,3-4,7,10-16H2,1-2H3.

What are the key properties of 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?

4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 405.51 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-(4-pentyl-1-bicyclo[2.2.2]octanyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 10250720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).