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

C21H26F3N3O — CID 54580210

IUPAC3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCOCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C21H26F3N3O/c1-3-28-14-19-8-11-20(12-9-19,13-10-19)18-26-25-17(27(18)2)15-6-4-5-7-16(15)21(22,23)24/h4-7H,3,8-14H2,1-2H3
InChIKeyQAWPXQQBJVQBKE-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.13
Rot. Bonds5

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

3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 54580210) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID54580210
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCCOCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2
InChIInChI=1S/C21H26F3N3O/c1-3-28-14-19-8-11-20(12-9-19,13-10-19)18-26-25-17(27(18)2)15-6-4-5-7-16(15)21(22,23)24/h4-7H,3,8-14H2,1-2H3
InChIKeyQAWPXQQBJVQBKE-UHFFFAOYSA-N
XLogP5.13
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 54580210) is 3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is CCOCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2.
What is the InChIKey of 3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is QAWPXQQBJVQBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-3-28-14-19-8-11-20(12-9-19,13-10-19)18-26-25-17(27(18)2)15-6-4-5-7-16(15)21(22,23)24/h4-7H,3,8-14H2,1-2H3.
What are the key properties of 3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 393.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethoxymethyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 54580210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).