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

C9H14FN3O2 — CID 84680920

IUPAC3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C)(F)Cn1ncnc1CCC(=O)O
InChIInChI=1S/C9H14FN3O2/c1-9(2,10)5-13-7(11-6-12-13)3-4-8(14)15/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyRZAMIYRJOKFODR-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.04
Rot. Bonds5

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

3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 84680920) has the molecular formula C9H14FN3O2 and a molecular weight of 215.23 g/mol. Its IUPAC name is 3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID84680920
Molecular FormulaC9H14FN3O2
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Name3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C)(F)Cn1ncnc1CCC(=O)O
InChIInChI=1S/C9H14FN3O2/c1-9(2,10)5-13-7(11-6-12-13)3-4-8(14)15/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyRZAMIYRJOKFODR-UHFFFAOYSA-N
XLogP1.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid (CID 84680920) is 3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid is CC(C)(F)Cn1ncnc1CCC(=O)O.
What is the InChIKey of 3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is RZAMIYRJOKFODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2/c1-9(2,10)5-13-7(11-6-12-13)3-4-8(14)15/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 215.23 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 84680920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).