5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid

C8H9F2N3O2 — CID 134563826

IUPAC5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
SMILESCC(F)(F)C1CCc2nc(C(=O)O)nn21
InChIInChI=1S/C8H9F2N3O2/c1-8(9,10)4-2-3-5-11-6(7(14)15)12-13(4)5/h4H,2-3H2,1H3,(H,14,15)
InChIKeyMALYUDVOXHOUEH-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.12
Rot. Bonds2

About 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid

5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid (PubChem CID 134563826) has the molecular formula C8H9F2N3O2 and a molecular weight of 217.17 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
PubChem CID134563826
Molecular FormulaC8H9F2N3O2
Molecular Weight217.17 g/mol
Exact Mass217.07
IUPAC Name5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
SMILESCC(F)(F)C1CCc2nc(C(=O)O)nn21
InChIInChI=1S/C8H9F2N3O2/c1-8(9,10)4-2-3-5-11-6(7(14)15)12-13(4)5/h4H,2-3H2,1H3,(H,14,15)
InChIKeyMALYUDVOXHOUEH-UHFFFAOYSA-N
XLogP1.12
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The IUPAC name of 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid (CID 134563826) is 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid.
What is the SMILES notation for 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The canonical SMILES for 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid is CC(F)(F)C1CCc2nc(C(=O)O)nn21.
What is the InChIKey of 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The InChIKey is MALYUDVOXHOUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O2/c1-8(9,10)4-2-3-5-11-6(7(14)15)12-13(4)5/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid has a molecular weight of 217.17 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid is sourced from PubChem (CID 134563826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).