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

C22H22F6N5O+ — CID 163466263

IUPAC3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESC[NH+]1C(c2ccccc2C(F)(F)F)=NN=C1C12CCC(c3noc(CC(F)(F)F)n3)(CC1)CC2
InChIInChI=1S/C22H21F6N5O/c1-33-16(13-4-2-3-5-14(13)22(26,27)28)30-31-18(33)20-9-6-19(7-10-20,8-11-20)17-29-15(34-32-17)12-21(23,24)25/h2-5H,6-12H2,1H3/p+1
InChIKeyBSWKABWWQZGVJP-UHFFFAOYSA-O
MW486.44 g/mol
LogP4.07
Rot. Bonds4

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

3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 163466263) has the molecular formula C22H22F6N5O+ and a molecular weight of 486.44 g/mol. Its IUPAC name is 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID163466263
Molecular FormulaC22H22F6N5O+
Molecular Weight486.44 g/mol
Exact Mass486.17
IUPAC Name3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESC[NH+]1C(c2ccccc2C(F)(F)F)=NN=C1C12CCC(c3noc(CC(F)(F)F)n3)(CC1)CC2
InChIInChI=1S/C22H21F6N5O/c1-33-16(13-4-2-3-5-14(13)22(26,27)28)30-31-18(33)20-9-6-19(7-10-20,8-11-20)17-29-15(34-32-17)12-21(23,24)25/h2-5H,6-12H2,1H3/p+1
InChIKeyBSWKABWWQZGVJP-UHFFFAOYSA-O
XLogP4.07
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole
CID 24742778
3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole
CID 24742861
5-(1-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
CID 25050824
1-[5-[2-[2-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861553
1-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 115081520
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115080368
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080597
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081827
5-(chloromethyl)-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole
CID 14674320
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
2-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 115079288
N-methyl-3-[5-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079341

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 163466263) is 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is C[NH+]1C(c2ccccc2C(F)(F)F)=NN=C1C12CCC(c3noc(CC(F)(F)F)n3)(CC1)CC2.
What is the InChIKey of 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is BSWKABWWQZGVJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21F6N5O/c1-33-16(13-4-2-3-5-14(13)22(26,27)28)30-31-18(33)20-9-6-19(7-10-20,8-11-20)17-29-15(34-32-17)12-21(23,24)25/h2-5H,6-12H2,1H3/p+1.
What are the key properties of 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 486.44 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-4-ium-3-yl]-1-bicyclo[2.2.2]octanyl]-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 163466263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).