1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H13F3N4O3 — CID 102642798

IUPAC1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C(=O)N1CCCC1)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C11H13F3N4O3/c1-6(9(19)17-4-2-3-5-17)18-8(11(12,13)14)7(10(20)21)15-16-18/h6H,2-5H2,1H3,(H,20,21)
InChIKeyZHZJXERTXSVTCE-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.18
Rot. Bonds3

About 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642798) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642798
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C(=O)N1CCCC1)n1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C11H13F3N4O3/c1-6(9(19)17-4-2-3-5-17)18-8(11(12,13)14)7(10(20)21)15-16-18/h6H,2-5H2,1H3,(H,20,21)
InChIKeyZHZJXERTXSVTCE-UHFFFAOYSA-N
XLogP1.18
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642798) is 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid is CC(C(=O)N1CCCC1)n1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is ZHZJXERTXSVTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-6(9(19)17-4-2-3-5-17)18-8(11(12,13)14)7(10(20)21)15-16-18/h6H,2-5H2,1H3,(H,20,21).
What are the key properties of 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).