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

C25H25ClF3N3O — CID 54587090

IUPAC3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(Cl)cc3)(CC1)CC2
InChIInChI=1S/C25H25ClF3N3O/c1-32-21(19-4-2-3-5-20(19)25(27,28)29)30-31-22(32)24-13-10-23(11-14-24,12-15-24)16-33-18-8-6-17(26)7-9-18/h2-9H,10-16H2,1H3
InChIKeyUVDHSOZENUAPIZ-UHFFFAOYSA-N
MW475.94 g/mol
LogP6.83
Rot. Bonds5

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

3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 54587090) has the molecular formula C25H25ClF3N3O and a molecular weight of 475.94 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID54587090
Molecular FormulaC25H25ClF3N3O
Molecular Weight475.94 g/mol
Exact Mass475.16
IUPAC Name3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(Cl)cc3)(CC1)CC2
InChIInChI=1S/C25H25ClF3N3O/c1-32-21(19-4-2-3-5-20(19)25(27,28)29)30-31-22(32)24-13-10-23(11-14-24,12-15-24)16-33-18-8-6-17(26)7-9-18/h2-9H,10-16H2,1H3
InChIKeyUVDHSOZENUAPIZ-UHFFFAOYSA-N
XLogP6.83
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.94
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 54587090) is 3-[4-[(4-chlorophenoxy)methyl]-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-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(Cl)cc3)(CC1)CC2.
What is the InChIKey of 3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is UVDHSOZENUAPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O/c1-32-21(19-4-2-3-5-20(19)25(27,28)29)30-31-22(32)24-13-10-23(11-14-24,12-15-24)16-33-18-8-6-17(26)7-9-18/h2-9H,10-16H2,1H3.
What are the key properties of 3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 475.94 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenoxy)methyl]-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 54587090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).