2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole

C20H20F3N5O — CID 143517261

IUPAC2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nnco3)(CC1)CC2
InChIInChI=1S/C20H20F3N5O/c1-28-15(13-4-2-3-5-14(13)20(21,22)23)25-26-16(28)18-6-9-19(10-7-18,11-8-18)17-27-24-12-29-17/h2-5,12H,6-11H2,1H3
InChIKeyQOAMSEXVMIMYRC-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.43
Rot. Bonds3

About 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole

2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole (PubChem CID 143517261) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole
PubChem CID143517261
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nnco3)(CC1)CC2
InChIInChI=1S/C20H20F3N5O/c1-28-15(13-4-2-3-5-14(13)20(21,22)23)25-26-16(28)18-6-9-19(10-7-18,11-8-18)17-27-24-12-29-17/h2-5,12H,6-11H2,1H3
InChIKeyQOAMSEXVMIMYRC-UHFFFAOYSA-N
XLogP4.43
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole 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 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole (CID 143517261) is 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nnco3)(CC1)CC2.
What is the InChIKey of 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole?
The InChIKey is QOAMSEXVMIMYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-28-15(13-4-2-3-5-14(13)20(21,22)23)25-26-16(28)18-6-9-19(10-7-18,11-8-18)17-27-24-12-29-17/h2-5,12H,6-11H2,1H3.
What are the key properties of 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole?
2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole has a molecular weight of 403.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 143517261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).