5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid

C10H12F2N4O3 — CID 102644609

IUPAC5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(=O)N2CCCC2)c1C(F)F
InChIInChI=1S/C10H12F2N4O3/c11-9(12)8-7(10(18)19)13-14-16(8)5-6(17)15-3-1-2-4-15/h9H,1-5H2,(H,18,19)
InChIKeyFKZPUTZHCZDXLA-UHFFFAOYSA-N
MW274.23 g/mol
LogP0.54
Rot. Bonds4

About 5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid

5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid (PubChem CID 102644609) has the molecular formula C10H12F2N4O3 and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
PubChem CID102644609
Molecular FormulaC10H12F2N4O3
Molecular Weight274.23 g/mol
Exact Mass274.09
IUPAC Name5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(=O)N2CCCC2)c1C(F)F
InChIInChI=1S/C10H12F2N4O3/c11-9(12)8-7(10(18)19)13-14-16(8)5-6(17)15-3-1-2-4-15/h9H,1-5H2,(H,18,19)
InChIKeyFKZPUTZHCZDXLA-UHFFFAOYSA-N
XLogP0.54
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid (CID 102644609) is 5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(CC(=O)N2CCCC2)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
The InChIKey is FKZPUTZHCZDXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N4O3/c11-9(12)8-7(10(18)19)13-14-16(8)5-6(17)15-3-1-2-4-15/h9H,1-5H2,(H,18,19).
What are the key properties of 5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid has a molecular weight of 274.23 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).