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

C6H8FN3O2 — CID 84654540

IUPAC2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(F)(Cn1cncn1)C(=O)O
InChIInChI=1S/C6H8FN3O2/c1-6(7,5(11)12)2-10-4-8-3-9-10/h3-4H,2H2,1H3,(H,11,12)
InChIKeyZSYVNSWECRZQEM-UHFFFAOYSA-N
MW173.15 g/mol
LogP0.09
Rot. Bonds3

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

2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 84654540) has the molecular formula C6H8FN3O2 and a molecular weight of 173.15 g/mol. Its IUPAC name is 2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID84654540
Molecular FormulaC6H8FN3O2
Molecular Weight173.15 g/mol
Exact Mass173.06
IUPAC Name2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESCC(F)(Cn1cncn1)C(=O)O
InChIInChI=1S/C6H8FN3O2/c1-6(7,5(11)12)2-10-4-8-3-9-10/h3-4H,2H2,1H3,(H,11,12)
InChIKeyZSYVNSWECRZQEM-UHFFFAOYSA-N
XLogP0.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.15
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid (CID 84654540) is 2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid is CC(F)(Cn1cncn1)C(=O)O.
What is the InChIKey of 2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is ZSYVNSWECRZQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8FN3O2/c1-6(7,5(11)12)2-10-4-8-3-9-10/h3-4H,2H2,1H3,(H,11,12).
What are the key properties of 2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid?
2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 173.15 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 84654540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).