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

C21H23F6N3O2S — CID 22591726

IUPAC4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIInChI=1S/C21H23F6N3O2S/c1-30-16(14-4-2-3-5-15(14)20(22,23)24)28-29-17(30)19-9-6-18(7-10-19,8-11-19)12-13-33(31,32)21(25,26)27/h2-5H,6-13H2,1H3
InChIKeySYOUVVMHXMQLMO-UHFFFAOYSA-N
MW495.49 g/mol
LogP5.42
Rot. Bonds5

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

4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole (PubChem CID 22591726) has the molecular formula C21H23F6N3O2S and a molecular weight of 495.49 g/mol. Its IUPAC name is 4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole
PubChem CID22591726
Molecular FormulaC21H23F6N3O2S
Molecular Weight495.49 g/mol
Exact Mass495.14
IUPAC Name4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2
InChIInChI=1S/C21H23F6N3O2S/c1-30-16(14-4-2-3-5-15(14)20(22,23)24)28-29-17(30)19-9-6-18(7-10-19,8-11-19)12-13-33(31,32)21(25,26)27/h2-5H,6-13H2,1H3
InChIKeySYOUVVMHXMQLMO-UHFFFAOYSA-N
XLogP5.42
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole (CID 22591726) is 4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)C(F)(F)F)(CC1)CC2.
What is the InChIKey of 4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole?
The InChIKey is SYOUVVMHXMQLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N3O2S/c1-30-16(14-4-2-3-5-15(14)20(22,23)24)28-29-17(30)19-9-6-18(7-10-19,8-11-19)12-13-33(31,32)21(25,26)27/h2-5H,6-13H2,1H3.
What are the key properties of 4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole?
4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole has a molecular weight of 495.49 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(trifluoromethyl)phenyl]-5-[4-[2-(trifluoromethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-1,2,4-triazole is sourced from PubChem (CID 22591726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).