2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide

C11H10F5N5O — CID 121145000

IUPAC2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
SMILESO=C(NCCCc1cnc2ncnn2c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F5N5O/c12-10(13,11(14,15)16)8(22)17-3-1-2-7-4-18-9-19-6-20-21(9)5-7/h4-6H,1-3H2,(H,17,22)
InChIKeyCOJLJYZLOUXKNX-UHFFFAOYSA-N
MW323.23 g/mol
LogP1.37
Rot. Bonds5

About 2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide

2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide (PubChem CID 121145000) has the molecular formula C11H10F5N5O and a molecular weight of 323.23 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
PubChem CID121145000
Molecular FormulaC11H10F5N5O
Molecular Weight323.23 g/mol
Exact Mass323.08
IUPAC Name2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide
SMILESO=C(NCCCc1cnc2ncnn2c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F5N5O/c12-10(13,11(14,15)16)8(22)17-3-1-2-7-4-18-9-19-6-20-21(9)5-7/h4-6H,1-3H2,(H,17,22)
InChIKeyCOJLJYZLOUXKNX-UHFFFAOYSA-N
XLogP1.37
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
The IUPAC name of 2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide (CID 121145000) is 2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide.
What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
The canonical SMILES for 2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide is O=C(NCCCc1cnc2ncnn2c1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
The InChIKey is COJLJYZLOUXKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5N5O/c12-10(13,11(14,15)16)8(22)17-3-1-2-7-4-18-9-19-6-20-21(9)5-7/h4-6H,1-3H2,(H,17,22).
What are the key properties of 2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide?
2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide has a molecular weight of 323.23 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoro-N-[3-([1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propyl]propanamide is sourced from PubChem (CID 121145000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).