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

C8H12FN3O2 — CID 84669895

IUPAC2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid
SMILESCC(C)(F)Cn1ncnc1CC(=O)O
InChIInChI=1S/C8H12FN3O2/c1-8(2,9)4-12-6(3-7(13)14)10-5-11-12/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeySGAVBGLLMURKGD-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.65
Rot. Bonds4

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

2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid (PubChem CID 84669895) has the molecular formula C8H12FN3O2 and a molecular weight of 201.20 g/mol. Its IUPAC name is 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid
PubChem CID84669895
Molecular FormulaC8H12FN3O2
Molecular Weight201.20 g/mol
Exact Mass201.09
IUPAC Name2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid
SMILESCC(C)(F)Cn1ncnc1CC(=O)O
InChIInChI=1S/C8H12FN3O2/c1-8(2,9)4-12-6(3-7(13)14)10-5-11-12/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeySGAVBGLLMURKGD-UHFFFAOYSA-N
XLogP0.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid (CID 84669895) is 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid is CC(C)(F)Cn1ncnc1CC(=O)O.
What is the InChIKey of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is SGAVBGLLMURKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2/c1-8(2,9)4-12-6(3-7(13)14)10-5-11-12/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid?
2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 201.20 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 84669895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).