3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C12H18F3N3O2S — CID 72868455

IUPAC3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCS(=O)(=O)CCc1nc(C2CCCC2)nn1CC(F)(F)F
InChIInChI=1S/C12H18F3N3O2S/c1-21(19,20)7-6-10-16-11(9-4-2-3-5-9)17-18(10)8-12(13,14)15/h9H,2-8H2,1H3
InChIKeyITGRDLLCHAIGTA-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.09
Rot. Bonds5

About 3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72868455) has the molecular formula C12H18F3N3O2S and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72868455
Molecular FormulaC12H18F3N3O2S
Molecular Weight325.36 g/mol
Exact Mass325.11
IUPAC Name3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCS(=O)(=O)CCc1nc(C2CCCC2)nn1CC(F)(F)F
InChIInChI=1S/C12H18F3N3O2S/c1-21(19,20)7-6-10-16-11(9-4-2-3-5-9)17-18(10)8-12(13,14)15/h9H,2-8H2,1H3
InChIKeyITGRDLLCHAIGTA-UHFFFAOYSA-N
XLogP2.09
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72868455) is 3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is CS(=O)(=O)CCc1nc(C2CCCC2)nn1CC(F)(F)F.
What is the InChIKey of 3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is ITGRDLLCHAIGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S/c1-21(19,20)7-6-10-16-11(9-4-2-3-5-9)17-18(10)8-12(13,14)15/h9H,2-8H2,1H3.
What are the key properties of 3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 325.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-5-(2-methylsulfonylethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72868455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).