4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C19H20F3N3O2 — CID 59255569

IUPAC4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C19H20F3N3O2/c1-25-14(12-4-2-3-5-13(12)19(20,21)22)23-24-15(25)17-6-9-18(10-7-17,11-8-17)16(26)27/h2-5H,6-11H2,1H3,(H,26,27)
InChIKeyXPHJNIUFGVRPTA-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.18
Rot. Bonds3

About 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 59255569) has the molecular formula C19H20F3N3O2 and a molecular weight of 379.38 g/mol. Its IUPAC name is 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID59255569
Molecular FormulaC19H20F3N3O2
Molecular Weight379.38 g/mol
Exact Mass379.15
IUPAC Name4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C19H20F3N3O2/c1-25-14(12-4-2-3-5-13(12)19(20,21)22)23-24-15(25)17-6-9-18(10-7-17,11-8-17)16(26)27/h2-5H,6-11H2,1H3,(H,26,27)
InChIKeyXPHJNIUFGVRPTA-UHFFFAOYSA-N
XLogP4.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxamide
CID 20755040
2-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]acetic acid
CID 68556828
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
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
(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-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]urea
CID 44621740
1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 44622368
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
1-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 44622370
(2-chlorophenyl) N-methyl-N-[[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 143931627
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 59255569) is 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is XPHJNIUFGVRPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2/c1-25-14(12-4-2-3-5-13(12)19(20,21)22)23-24-15(25)17-6-9-18(10-7-17,11-8-17)16(26)27/h2-5H,6-11H2,1H3,(H,26,27).
What are the key properties of 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 59255569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).