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

C22H25F6N3O2S — CID 54583233

IUPAC4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)CC(F)(F)F)(CC1)CC2
InChIInChI=1S/C22H25F6N3O2S/c1-31-17(15-4-2-3-5-16(15)22(26,27)28)29-30-18(31)20-9-6-19(7-10-20,8-11-20)12-13-34(32,33)14-21(23,24)25/h2-5H,6-14H2,1H3
InChIKeyNVNIPOVLJBAUGM-UHFFFAOYSA-N
MW509.52 g/mol
LogP5.46
Rot. Bonds6

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

4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 54583233) has the molecular formula C22H25F6N3O2S and a molecular weight of 509.52 g/mol. Its IUPAC name is 4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID54583233
Molecular FormulaC22H25F6N3O2S
Molecular Weight509.52 g/mol
Exact Mass509.16
IUPAC Name4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)CC(F)(F)F)(CC1)CC2
InChIInChI=1S/C22H25F6N3O2S/c1-31-17(15-4-2-3-5-16(15)22(26,27)28)29-30-18(31)20-9-6-19(7-10-20,8-11-20)12-13-34(32,33)14-21(23,24)25/h2-5H,6-14H2,1H3
InChIKeyNVNIPOVLJBAUGM-UHFFFAOYSA-N
XLogP5.46
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.46
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-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 54583233) is 4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-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-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(CCS(=O)(=O)CC(F)(F)F)(CC1)CC2.
What is the InChIKey of 4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is NVNIPOVLJBAUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N3O2S/c1-31-17(15-4-2-3-5-16(15)22(26,27)28)29-30-18(31)20-9-6-19(7-10-20,8-11-20)12-13-34(32,33)14-21(23,24)25/h2-5H,6-14H2,1H3.
What are the key properties of 4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
4-methyl-3-[4-[2-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 509.52 g/mol, XLogP of 5.46, 6 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-(2,2,2-trifluoroethylsulfonyl)ethyl]-1-bicyclo[2.2.2]octanyl]-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 54583233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).