4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole

C13H20F3N3O2S — CID 166288507

IUPAC4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole
SMILESCS(=O)(=O)CCc1cn(CC2(C(F)(F)F)CCCCC2)nn1
InChIInChI=1S/C13H20F3N3O2S/c1-22(20,21)8-5-11-9-19(18-17-11)10-12(13(14,15)16)6-3-2-4-7-12/h9H,2-8,10H2,1H3
InChIKeyXXXATOFKINJXOH-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.38
Rot. Bonds5

About 4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole

4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole (PubChem CID 166288507) has the molecular formula C13H20F3N3O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole.

Molecular Properties

Compound Name4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole
PubChem CID166288507
Molecular FormulaC13H20F3N3O2S
Molecular Weight339.38 g/mol
Exact Mass339.12
IUPAC Name4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole
SMILESCS(=O)(=O)CCc1cn(CC2(C(F)(F)F)CCCCC2)nn1
InChIInChI=1S/C13H20F3N3O2S/c1-22(20,21)8-5-11-9-19(18-17-11)10-12(13(14,15)16)6-3-2-4-7-12/h9H,2-8,10H2,1H3
InChIKeyXXXATOFKINJXOH-UHFFFAOYSA-N
XLogP2.38
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole?
The IUPAC name of 4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole (CID 166288507) is 4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole.
What is the SMILES notation for 4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole?
The canonical SMILES for 4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole is CS(=O)(=O)CCc1cn(CC2(C(F)(F)F)CCCCC2)nn1.
What is the InChIKey of 4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole?
The InChIKey is XXXATOFKINJXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2S/c1-22(20,21)8-5-11-9-19(18-17-11)10-12(13(14,15)16)6-3-2-4-7-12/h9H,2-8,10H2,1H3.
What are the key properties of 4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole?
4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole has a molecular weight of 339.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethyl)-1-[[1-(trifluoromethyl)cyclohexyl]methyl]triazole is sourced from PubChem (CID 166288507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).