5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid

C11H15F2N3O4S — CID 102644720

IUPAC5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)C1CCCC(n2nnc(C(=O)O)c2C(F)F)C1
InChIInChI=1S/C11H15F2N3O4S/c1-21(19,20)7-4-2-3-6(5-7)16-9(10(12)13)8(11(17)18)14-15-16/h6-7,10H,2-5H2,1H3,(H,17,18)
InChIKeyLBHJESLLGSLJTK-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.44
Rot. Bonds4

About 5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid (PubChem CID 102644720) has the molecular formula C11H15F2N3O4S and a molecular weight of 323.32 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
PubChem CID102644720
Molecular FormulaC11H15F2N3O4S
Molecular Weight323.32 g/mol
Exact Mass323.08
IUPAC Name5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)C1CCCC(n2nnc(C(=O)O)c2C(F)F)C1
InChIInChI=1S/C11H15F2N3O4S/c1-21(19,20)7-4-2-3-6(5-7)16-9(10(12)13)8(11(17)18)14-15-16/h6-7,10H,2-5H2,1H3,(H,17,18)
InChIKeyLBHJESLLGSLJTK-UHFFFAOYSA-N
XLogP1.44
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid (CID 102644720) is 5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid is CS(=O)(=O)C1CCCC(n2nnc(C(=O)O)c2C(F)F)C1.
What is the InChIKey of 5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
The InChIKey is LBHJESLLGSLJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O4S/c1-21(19,20)7-4-2-3-6(5-7)16-9(10(12)13)8(11(17)18)14-15-16/h6-7,10H,2-5H2,1H3,(H,17,18).
What are the key properties of 5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid has a molecular weight of 323.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).