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

C9H11F2N3O2 — CID 134607462

IUPAC5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
SMILESCCC(F)(F)C1CCc2nc(C(=O)O)nn21
InChIInChI=1S/C9H11F2N3O2/c1-2-9(10,11)5-3-4-6-12-7(8(15)16)13-14(5)6/h5H,2-4H2,1H3,(H,15,16)
InChIKeyUJGVLPCRYHKNFR-UHFFFAOYSA-N
MW231.20 g/mol
LogP1.51
Rot. Bonds3

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

5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid (PubChem CID 134607462) has the molecular formula C9H11F2N3O2 and a molecular weight of 231.20 g/mol. Its IUPAC name is 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
PubChem CID134607462
Molecular FormulaC9H11F2N3O2
Molecular Weight231.20 g/mol
Exact Mass231.08
IUPAC Name5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
SMILESCCC(F)(F)C1CCc2nc(C(=O)O)nn21
InChIInChI=1S/C9H11F2N3O2/c1-2-9(10,11)5-3-4-6-12-7(8(15)16)13-14(5)6/h5H,2-4H2,1H3,(H,15,16)
InChIKeyUJGVLPCRYHKNFR-UHFFFAOYSA-N
XLogP1.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The IUPAC name of 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid (CID 134607462) is 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid.
What is the SMILES notation for 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The canonical SMILES for 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid is CCC(F)(F)C1CCc2nc(C(=O)O)nn21.
What is the InChIKey of 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The InChIKey is UJGVLPCRYHKNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O2/c1-2-9(10,11)5-3-4-6-12-7(8(15)16)13-14(5)6/h5H,2-4H2,1H3,(H,15,16).
What are the key properties of 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid has a molecular weight of 231.20 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoropropyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid is sourced from PubChem (CID 134607462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).