1-(1-fluoro-1,2,4-triazol-3-yl)ethanone

C4H4FN3O — CID 143095266

IUPAC1-(1-fluoro-1,2,4-triazol-3-yl)ethanone
SMILESCC(=O)c1ncn(F)n1
InChIInChI=1S/C4H4FN3O/c1-3(9)4-6-2-8(5)7-4/h2H,1H3
InChIKeyCRWZTGGUFAQOML-UHFFFAOYSA-N
MW129.09 g/mol
LogP0.21
Rot. Bonds1

About 1-(1-fluoro-1,2,4-triazol-3-yl)ethanone

1-(1-fluoro-1,2,4-triazol-3-yl)ethanone (PubChem CID 143095266) has the molecular formula C4H4FN3O and a molecular weight of 129.09 g/mol. Its IUPAC name is 1-(1-fluoro-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-fluoro-1,2,4-triazol-3-yl)ethanone
PubChem CID143095266
Molecular FormulaC4H4FN3O
Molecular Weight129.09 g/mol
Exact Mass129.03
IUPAC Name1-(1-fluoro-1,2,4-triazol-3-yl)ethanone
SMILESCC(=O)c1ncn(F)n1
InChIInChI=1S/C4H4FN3O/c1-3(9)4-6-2-8(5)7-4/h2H,1H3
InChIKeyCRWZTGGUFAQOML-UHFFFAOYSA-N
XLogP0.21
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.09
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluoro-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(1-fluoro-1,2,4-triazol-3-yl)ethanone (CID 143095266) is 1-(1-fluoro-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(1-fluoro-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(1-fluoro-1,2,4-triazol-3-yl)ethanone is CC(=O)c1ncn(F)n1.
What is the InChIKey of 1-(1-fluoro-1,2,4-triazol-3-yl)ethanone?
The InChIKey is CRWZTGGUFAQOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FN3O/c1-3(9)4-6-2-8(5)7-4/h2H,1H3.
What are the key properties of 1-(1-fluoro-1,2,4-triazol-3-yl)ethanone?
1-(1-fluoro-1,2,4-triazol-3-yl)ethanone has a molecular weight of 129.09 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluoro-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 143095266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).