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

C7H9F2N3O2 — CID 84672881

IUPAC2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1ncnn1CC(F)F
InChIInChI=1S/C7H9F2N3O2/c1-4(7(13)14)6-10-3-11-12(6)2-5(8)9/h3-5H,2H2,1H3,(H,13,14)
InChIKeyXMWHMXCMSMFPQL-UHFFFAOYSA-N
MW205.16 g/mol
LogP0.73
Rot. Bonds4

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

2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 84672881) has the molecular formula C7H9F2N3O2 and a molecular weight of 205.16 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID84672881
Molecular FormulaC7H9F2N3O2
Molecular Weight205.16 g/mol
Exact Mass205.07
IUPAC Name2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1ncnn1CC(F)F
InChIInChI=1S/C7H9F2N3O2/c1-4(7(13)14)6-10-3-11-12(6)2-5(8)9/h3-5H,2H2,1H3,(H,13,14)
InChIKeyXMWHMXCMSMFPQL-UHFFFAOYSA-N
XLogP0.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.16
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-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-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid (CID 84672881) is 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid is CC(C(=O)O)c1ncnn1CC(F)F.
What is the InChIKey of 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is XMWHMXCMSMFPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2N3O2/c1-4(7(13)14)6-10-3-11-12(6)2-5(8)9/h3-5H,2H2,1H3,(H,13,14).
What are the key properties of 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 205.16 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 84672881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).