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

C24H25F6N5O — CID 24742861

IUPAC3-[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
SMILESCC(CC(F)(F)F)c1nc(C23CCC(c4nnc(-c5ccccc5C(F)(F)F)n4C)(CC2)CC3)no1
InChIInChI=1S/C24H25F6N5O/c1-14(13-23(25,26)27)18-31-19(34-36-18)21-7-10-22(11-8-21,12-9-21)20-33-32-17(35(20)2)15-5-3-4-6-16(15)24(28,29)30/h3-6,14H,7-13H2,1-2H3
InChIKeyQHRZNZQZJAYYND-UHFFFAOYSA-N
MW513.49 g/mol
LogP6.48
Rot. Bonds5

About 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

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 (PubChem CID 24742861) has the molecular formula C24H25F6N5O and a molecular weight of 513.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID24742861
Molecular FormulaC24H25F6N5O
Molecular Weight513.49 g/mol
Exact Mass513.20
IUPAC Name3-[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
SMILESCC(CC(F)(F)F)c1nc(C23CCC(c4nnc(-c5ccccc5C(F)(F)F)n4C)(CC2)CC3)no1
InChIInChI=1S/C24H25F6N5O/c1-14(13-23(25,26)27)18-31-19(34-36-18)21-7-10-22(11-8-21,12-9-21)20-33-32-17(35(20)2)15-5-3-4-6-16(15)24(28,29)30/h3-6,14H,7-13H2,1-2H3
InChIKeyQHRZNZQZJAYYND-UHFFFAOYSA-N
XLogP6.48
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
5-(1,1-difluoroethyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)-4,5-ditritiophenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
CID 71655024
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
4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide
CID 20755040
4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59255569
2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid
CID 68556828
6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine
CID 143445904
(2-chlorophenyl)-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamic acid
CID 44622449
1-benzyl-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
CID 44610625
4-methyl-3-[4-(4-methylsulfonylcyclohexa-1,3-dien-1-yl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 162580314
(2-chlorophenyl) N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 70235678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CC(F)(F)F)c1nc(C23CCC(c4nnc(-c5ccccc5C(F)(F)F)n4C)(CC2)CC3)no1.
What is the InChIKey of 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?
The InChIKey is QHRZNZQZJAYYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N5O/c1-14(13-23(25,26)27)18-31-19(34-36-18)21-7-10-22(11-8-21,12-9-21)20-33-32-17(35(20)2)15-5-3-4-6-16(15)24(28,29)30/h3-6,14H,7-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 513.49 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24742861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).