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

C9H14FN3O2 — CID 84680922

IUPAC2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1ncnn1CC(C)(C)F
InChIInChI=1S/C9H14FN3O2/c1-6(8(14)15)7-11-5-12-13(7)4-9(2,3)10/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyODFCEJAPFDAZPK-UHFFFAOYSA-N
MW215.23 g/mol
LogP1.21
Rot. Bonds4

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

2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 84680922) has the molecular formula C9H14FN3O2 and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID84680922
Molecular FormulaC9H14FN3O2
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Name2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1ncnn1CC(C)(C)F
InChIInChI=1S/C9H14FN3O2/c1-6(8(14)15)7-11-5-12-13(7)4-9(2,3)10/h5-6H,4H2,1-3H3,(H,14,15)
InChIKeyODFCEJAPFDAZPK-UHFFFAOYSA-N
XLogP1.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
CID 1096336
3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butanoic acid
CID 648443
2-(3-isopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720532
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CID 70700275
2-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62720548
3-(1,1-Dimethylethyl)-1-methyl-1H-1,2,4-triazole-5-acetic acid
CID 62722148
sodium 2-(1-methyl-1H-1,2,4-triazol-5-yl)acetate
CID 132351075
2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]acetic acid hydrochloride
CID 132372528
sodium 2-(1-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 165979655
(S)-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)butyric acid
CID 1096341
2-(4-methyl-4H-1,2,4-triazol-3-yl)acetic acid
CID 54443549
2-(1-methyl-1H-1,2,4-triazol-5-yl)acetic acid
CID 62695099

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid (CID 84680922) is 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid is CC(C(=O)O)c1ncnn1CC(C)(C)F.
What is the InChIKey of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is ODFCEJAPFDAZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2/c1-6(8(14)15)7-11-5-12-13(7)4-9(2,3)10/h5-6H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid?
2-[2-(2-fluoro-2-methylpropyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 215.23 g/mol, XLogP of 1.21, 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]propanoic acid is sourced from PubChem (CID 84680922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).