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

C6H6F3N3O2 — CID 84676543

IUPAC2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cnc(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c1-3(4(13)14)12-2-10-5(11-12)6(7,8)9/h2-3H,1H3,(H,13,14)
InChIKeyZWRQRIJYPUJJJU-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.94
Rot. Bonds2

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

2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid (PubChem CID 84676543) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
PubChem CID84676543
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cnc(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c1-3(4(13)14)12-2-10-5(11-12)6(7,8)9/h2-3H,1H3,(H,13,14)
InChIKeyZWRQRIJYPUJJJU-UHFFFAOYSA-N
XLogP0.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-(trifluoromethyl)-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-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid (CID 84676543) is 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid is CC(C(=O)O)n1cnc(C(F)(F)F)n1.
What is the InChIKey of 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
The InChIKey is ZWRQRIJYPUJJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-3(4(13)14)12-2-10-5(11-12)6(7,8)9/h2-3H,1H3,(H,13,14).
What are the key properties of 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid?
2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid has a molecular weight of 209.13 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoic acid is sourced from PubChem (CID 84676543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).