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

C23H30F3N3O — CID 54583210

IUPAC3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C23H30F3N3O/c1-29-19(17-7-3-4-8-18(17)23(24,25)26)27-28-20(29)22-13-10-21(11-14-22,12-15-22)9-5-6-16-30-2/h3-4,7-8H,5-6,9-16H2,1-2H3
InChIKeyBQIIPZMTXFQIQG-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.91
Rot. Bonds7

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

3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 54583210) has the molecular formula C23H30F3N3O and a molecular weight of 421.51 g/mol. Its IUPAC name is 3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID54583210
Molecular FormulaC23H30F3N3O
Molecular Weight421.51 g/mol
Exact Mass421.23
IUPAC Name3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C23H30F3N3O/c1-29-19(17-7-3-4-8-18(17)23(24,25)26)27-28-20(29)22-13-10-21(11-14-22,12-15-22)9-5-6-16-30-2/h3-4,7-8H,5-6,9-16H2,1-2H3
InChIKeyBQIIPZMTXFQIQG-UHFFFAOYSA-N
XLogP5.91
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 54583210) is 3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is COCCCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2.
What is the InChIKey of 3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is BQIIPZMTXFQIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O/c1-29-19(17-7-3-4-8-18(17)23(24,25)26)27-28-20(29)22-13-10-21(11-14-22,12-15-22)9-5-6-16-30-2/h3-4,7-8H,5-6,9-16H2,1-2H3.
What are the key properties of 3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 421.51 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxybutyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 54583210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).