1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one

C9H11F2N3O — CID 134577348

IUPAC1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one
SMILESCCCC(=O)c1nc2n(n1)CCC2(F)F
InChIInChI=1S/C9H11F2N3O/c1-2-3-6(15)7-12-8-9(10,11)4-5-14(8)13-7/h2-5H2,1H3
InChIKeyZJNHGGPUIHSJJL-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.76
Rot. Bonds3

About 1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one

1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one (PubChem CID 134577348) has the molecular formula C9H11F2N3O and a molecular weight of 215.20 g/mol. Its IUPAC name is 1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one
PubChem CID134577348
Molecular FormulaC9H11F2N3O
Molecular Weight215.20 g/mol
Exact Mass215.09
IUPAC Name1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one
SMILESCCCC(=O)c1nc2n(n1)CCC2(F)F
InChIInChI=1S/C9H11F2N3O/c1-2-3-6(15)7-12-8-9(10,11)4-5-14(8)13-7/h2-5H2,1H3
InChIKeyZJNHGGPUIHSJJL-UHFFFAOYSA-N
XLogP1.76
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one?
The IUPAC name of 1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one (CID 134577348) is 1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one?
The canonical SMILES for 1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one is CCCC(=O)c1nc2n(n1)CCC2(F)F.
What is the InChIKey of 1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one?
The InChIKey is ZJNHGGPUIHSJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O/c1-2-3-6(15)7-12-8-9(10,11)4-5-14(8)13-7/h2-5H2,1H3.
What are the key properties of 1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one?
1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one has a molecular weight of 215.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-difluoro-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)butan-1-one is sourced from PubChem (CID 134577348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).