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

C8H11F2N3O4S — CID 102644724

IUPAC5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)CCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C8H11F2N3O4S/c1-18(16,17)4-2-3-13-6(7(9)10)5(8(14)15)11-12-13/h7H,2-4H2,1H3,(H,14,15)
InChIKeyREZNGPRBERHGIQ-UHFFFAOYSA-N
MW283.26 g/mol
LogP0.35
Rot. Bonds6

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

5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid (PubChem CID 102644724) has the molecular formula C8H11F2N3O4S and a molecular weight of 283.26 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
PubChem CID102644724
Molecular FormulaC8H11F2N3O4S
Molecular Weight283.26 g/mol
Exact Mass283.04
IUPAC Name5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
SMILESCS(=O)(=O)CCCn1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C8H11F2N3O4S/c1-18(16,17)4-2-3-13-6(7(9)10)5(8(14)15)11-12-13/h7H,2-4H2,1H3,(H,14,15)
InChIKeyREZNGPRBERHGIQ-UHFFFAOYSA-N
XLogP0.35
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 50.35
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-methylsulfonylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid (CID 102644724) is 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid is CS(=O)(=O)CCCn1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid?
The InChIKey is REZNGPRBERHGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O4S/c1-18(16,17)4-2-3-13-6(7(9)10)5(8(14)15)11-12-13/h7H,2-4H2,1H3,(H,14,15).
What are the key properties of 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid has a molecular weight of 283.26 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).