2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid

C5H5F2N3O2 — CID 84655816

IUPAC2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(F)(F)Cn1cncn1
InChIInChI=1S/C5H5F2N3O2/c6-5(7,4(11)12)1-10-3-8-2-9-10/h2-3H,1H2,(H,11,12)
InChIKeyPQUSNGQBSJZNGP-UHFFFAOYSA-N
MW177.11 g/mol
LogP-0.00
Rot. Bonds3

About 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid

2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 84655816) has the molecular formula C5H5F2N3O2 and a molecular weight of 177.11 g/mol. Its IUPAC name is 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID84655816
Molecular FormulaC5H5F2N3O2
Molecular Weight177.11 g/mol
Exact Mass177.03
IUPAC Name2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)C(F)(F)Cn1cncn1
InChIInChI=1S/C5H5F2N3O2/c6-5(7,4(11)12)1-10-3-8-2-9-10/h2-3H,1H2,(H,11,12)
InChIKeyPQUSNGQBSJZNGP-UHFFFAOYSA-N
XLogP-0.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid (CID 84655816) is 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid is O=C(O)C(F)(F)Cn1cncn1.
What is the InChIKey of 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is PQUSNGQBSJZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2N3O2/c6-5(7,4(11)12)1-10-3-8-2-9-10/h2-3H,1H2,(H,11,12).
What are the key properties of 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid?
2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 177.11 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 84655816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).