2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid

C5H6FN3O2 — CID 84650837

IUPAC2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(F)Cn1cncn1
InChIInChI=1S/C5H6FN3O2/c6-4(5(10)11)1-9-3-7-2-8-9/h2-4H,1H2,(H,10,11)
InChIKeyHSITZUIULZUZCM-UHFFFAOYSA-N
MW159.12 g/mol
LogP-0.30
Rot. Bonds3

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

2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 84650837) has the molecular formula C5H6FN3O2 and a molecular weight of 159.12 g/mol. Its IUPAC name is 2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID84650837
Molecular FormulaC5H6FN3O2
Molecular Weight159.12 g/mol
Exact Mass159.04
IUPAC Name2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(F)Cn1cncn1
InChIInChI=1S/C5H6FN3O2/c6-4(5(10)11)1-9-3-7-2-8-9/h2-4H,1H2,(H,10,11)
InChIKeyHSITZUIULZUZCM-UHFFFAOYSA-N
XLogP-0.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid (CID 84650837) is 2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid is O=C(O)C(F)Cn1cncn1.
What is the InChIKey of 2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is HSITZUIULZUZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FN3O2/c6-4(5(10)11)1-9-3-7-2-8-9/h2-4H,1H2,(H,10,11).
What are the key properties of 2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid?
2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 159.12 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 84650837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).