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

C21H26F3N3O2S — CID 54583231

IUPAC4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(C)(=O)=O)(CC1)CC2
InChIInChI=1S/C21H26F3N3O2S/c1-27-17(15-5-3-4-6-16(15)21(22,23)24)25-26-18(27)20-10-7-19(8-11-20,9-12-20)13-14-30(2,28)29/h3-6H,7-14H2,1-2H3
InChIKeyFZVYZFRWYBAMAX-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.53
Rot. Bonds5

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

4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 54583231) has the molecular formula C21H26F3N3O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID54583231
Molecular FormulaC21H26F3N3O2S
Molecular Weight441.52 g/mol
Exact Mass441.17
IUPAC Name4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(C)(=O)=O)(CC1)CC2
InChIInChI=1S/C21H26F3N3O2S/c1-27-17(15-5-3-4-6-16(15)21(22,23)24)25-26-18(27)20-10-7-19(8-11-20,9-12-20)13-14-30(2,28)29/h3-6H,7-14H2,1-2H3
InChIKeyFZVYZFRWYBAMAX-UHFFFAOYSA-N
XLogP4.53
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 54583231) is 4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(C)(=O)=O)(CC1)CC2.
What is the InChIKey of 4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is FZVYZFRWYBAMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O2S/c1-27-17(15-5-3-4-6-16(15)21(22,23)24)25-26-18(27)20-10-7-19(8-11-20,9-12-20)13-14-30(2,28)29/h3-6H,7-14H2,1-2H3.
What are the key properties of 4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 441.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(2-methylsulfonylethyl)-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 54583231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).