2-(1,2,4-triazol-1-yl)acetyl fluoride

C4H4FN3O — CID 141451672

IUPAC2-(1,2,4-triazol-1-yl)acetyl fluoride
SMILESO=C(F)Cn1cncn1
InChIInChI=1S/C4H4FN3O/c5-4(9)1-8-3-6-2-7-8/h2-3H,1H2
InChIKeyCDODQEBAOTTWLF-UHFFFAOYSA-N
MW129.09 g/mol
LogP-0.23
Rot. Bonds2

About 2-(1,2,4-triazol-1-yl)acetyl fluoride

2-(1,2,4-triazol-1-yl)acetyl fluoride (PubChem CID 141451672) has the molecular formula C4H4FN3O and a molecular weight of 129.09 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)acetyl fluoride.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)acetyl fluoride
PubChem CID141451672
Molecular FormulaC4H4FN3O
Molecular Weight129.09 g/mol
Exact Mass129.03
IUPAC Name2-(1,2,4-triazol-1-yl)acetyl fluoride
SMILESO=C(F)Cn1cncn1
InChIInChI=1S/C4H4FN3O/c5-4(9)1-8-3-6-2-7-8/h2-3H,1H2
InChIKeyCDODQEBAOTTWLF-UHFFFAOYSA-N
XLogP-0.23
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.09
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)acetyl fluoride?
The IUPAC name of 2-(1,2,4-triazol-1-yl)acetyl fluoride (CID 141451672) is 2-(1,2,4-triazol-1-yl)acetyl fluoride.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)acetyl fluoride?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)acetyl fluoride is O=C(F)Cn1cncn1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)acetyl fluoride?
The InChIKey is CDODQEBAOTTWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4FN3O/c5-4(9)1-8-3-6-2-7-8/h2-3H,1H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)acetyl fluoride?
2-(1,2,4-triazol-1-yl)acetyl fluoride has a molecular weight of 129.09 g/mol, XLogP of -0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)acetyl fluoride is sourced from PubChem (CID 141451672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).