3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid

C13H12F3N3O2 — CID 107460730

IUPAC3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-3-1-9(2-4-10)7-19-8-11(17-18-19)5-6-12(20)21/h1-4,8H,5-7H2,(H,20,21)
InChIKeyIWDQSDMZXJSUJU-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.36
Rot. Bonds5

About 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid

3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid (PubChem CID 107460730) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid
PubChem CID107460730
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C13H12F3N3O2/c14-13(15,16)10-3-1-9(2-4-10)7-19-8-11(17-18-19)5-6-12(20)21/h1-4,8H,5-7H2,(H,20,21)
InChIKeyIWDQSDMZXJSUJU-UHFFFAOYSA-N
XLogP2.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-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 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid (CID 107460730) is 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
The InChIKey is IWDQSDMZXJSUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c14-13(15,16)10-3-1-9(2-4-10)7-19-8-11(17-18-19)5-6-12(20)21/h1-4,8H,5-7H2,(H,20,21).
What are the key properties of 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid?
3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).