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

C11H14F2N4O3 — CID 102644621

IUPAC5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
SMILESCC(C(=O)N1CCCC1)n1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C11H14F2N4O3/c1-6(10(18)16-4-2-3-5-16)17-8(9(12)13)7(11(19)20)14-15-17/h6,9H,2-5H2,1H3,(H,19,20)
InChIKeyLRHNNPWDGRNYOQ-UHFFFAOYSA-N
MW288.25 g/mol
LogP1.10
Rot. Bonds4

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

5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid (PubChem CID 102644621) has the molecular formula C11H14F2N4O3 and a molecular weight of 288.25 g/mol. Its IUPAC name is 5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
PubChem CID102644621
Molecular FormulaC11H14F2N4O3
Molecular Weight288.25 g/mol
Exact Mass288.10
IUPAC Name5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid
SMILESCC(C(=O)N1CCCC1)n1nnc(C(=O)O)c1C(F)F
InChIInChI=1S/C11H14F2N4O3/c1-6(10(18)16-4-2-3-5-16)17-8(9(12)13)7(11(19)20)14-15-17/h6,9H,2-5H2,1H3,(H,19,20)
InChIKeyLRHNNPWDGRNYOQ-UHFFFAOYSA-N
XLogP1.10
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid (CID 102644621) is 5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid is CC(C(=O)N1CCCC1)n1nnc(C(=O)O)c1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
The InChIKey is LRHNNPWDGRNYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O3/c1-6(10(18)16-4-2-3-5-16)17-8(9(12)13)7(11(19)20)14-15-17/h6,9H,2-5H2,1H3,(H,19,20).
What are the key properties of 5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid?
5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid has a molecular weight of 288.25 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 102644621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).