3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole

C21H29F3N4O — CID 131981431

About 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole

3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole (PubChem CID 131981431) has the molecular formula C21H29F3N4O and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole
• PubChem CID: 131981431
• Molecular Formula: C21H29F3N4O
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.23
• IUPAC Name: 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole
• SMILES: CCCCCCCCOc1ccc(-c2n[nH]c(C3CCCN3)n2)cc1C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O/c1-2-3-4-5-6-7-13-29-18-11-10-15(14-16(18)21(22,23)24)19-26-20(28-27-19)17-9-8-12-25-17/h10-11,14,17,25H,2-9,12-13H2,1H3,(H,26,27,28)
• InChIKey: QMUNQVRBWVUEHA-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole?

The IUPAC name of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole (CID 131981431) is 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole.

What is the SMILES notation for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole?

The canonical SMILES for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole is CCCCCCCCOc1ccc(-c2n[nH]c(C3CCCN3)n2)cc1C(F)(F)F.

What is the InChIKey of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole?

The InChIKey is QMUNQVRBWVUEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O/c1-2-3-4-5-6-7-13-29-18-11-10-15(14-16(18)21(22,23)24)19-26-20(28-27-19)17-9-8-12-25-17/h10-11,14,17,25H,2-9,12-13H2,1H3,(H,26,27,28).

What are the key properties of 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole?

3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole has a molecular weight of 410.48 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 131981431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).