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

C8H11F2N3O2 — CID 84684350

IUPAC3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(F)(F)Cn1ncnc1CCC(=O)O
InChIInChI=1S/C8H11F2N3O2/c1-8(9,10)4-13-6(11-5-12-13)2-3-7(14)15/h5H,2-4H2,1H3,(H,14,15)
InChIKeyLGFPQTJSGZZBQO-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.95
Rot. Bonds5

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

3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 84684350) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID84684350
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(F)(F)Cn1ncnc1CCC(=O)O
InChIInChI=1S/C8H11F2N3O2/c1-8(9,10)4-13-6(11-5-12-13)2-3-7(14)15/h5H,2-4H2,1H3,(H,14,15)
InChIKeyLGFPQTJSGZZBQO-UHFFFAOYSA-N
XLogP0.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methyl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 28064739
3-(3,5-Dimethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 63072713
1-[(2-Methyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65602428
1-[(2-Ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65611882
2-Amino-3,3,3-trifluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanoic acid
CID 65615217
2-Amino-3,3,3-trifluoro-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propanoic acid
CID 65620381
2-Amino-3,3,3-trifluoro-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid
CID 65620382
2-Amino-3,3,3-trifluoro-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanoic acid
CID 65622626
2-Amino-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 65622627
3-(3,5-Diethyl-1,2,4-triazol-1-yl)-4,4,4-trifluorobutanoic acid
CID 65701433
2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80995995
2-[(3,5-Diethyl-1,2,4-triazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80997504

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid (CID 84684350) is 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid is CC(F)(F)Cn1ncnc1CCC(=O)O.
What is the InChIKey of 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is LGFPQTJSGZZBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-8(9,10)4-13-6(11-5-12-13)2-3-7(14)15/h5H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 219.19 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoropropyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 84684350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).