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

C7H9F2N3O2 — CID 84672879

IUPAC3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ncnn1CC(F)F
InChIInChI=1S/C7H9F2N3O2/c8-5(9)3-12-6(10-4-11-12)1-2-7(13)14/h4-5H,1-3H2,(H,13,14)
InChIKeyOQGUUGHNRFEAQO-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.56
Rot. Bonds5

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

3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 84672879) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID84672879
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ncnn1CC(F)F
InChIInChI=1S/C7H9F2N3O2/c8-5(9)3-12-6(10-4-11-12)1-2-7(13)14/h4-5H,1-3H2,(H,13,14)
InChIKeyOQGUUGHNRFEAQO-UHFFFAOYSA-N
XLogP0.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid (CID 84672879) is 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid is O=C(O)CCc1ncnn1CC(F)F.
What is the InChIKey of 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is OQGUUGHNRFEAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c8-5(9)3-12-6(10-4-11-12)1-2-7(13)14/h4-5H,1-3H2,(H,13,14).
What are the key properties of 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 205.16 g/mol, XLogP of 0.56, 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-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 84672879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).