3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid

C8H12FN3O2 — CID 107461020

IUPAC3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCCF)nn1
InChIInChI=1S/C8H12FN3O2/c9-4-1-5-12-6-7(10-11-12)2-3-8(13)14/h6H,1-5H2,(H,13,14)
InChIKeyZWDJKSNOPMVCHQ-UHFFFAOYSA-N
MW201.20 g/mol
LogP0.65
Rot. Bonds6

About 3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid

3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid (PubChem CID 107461020) has the molecular formula C8H12FN3O2 and a molecular weight of 201.20 g/mol. Its IUPAC name is 3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid
PubChem CID107461020
Molecular FormulaC8H12FN3O2
Molecular Weight201.20 g/mol
Exact Mass201.09
IUPAC Name3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCCF)nn1
InChIInChI=1S/C8H12FN3O2/c9-4-1-5-12-6-7(10-11-12)2-3-8(13)14/h6H,1-5H2,(H,13,14)
InChIKeyZWDJKSNOPMVCHQ-UHFFFAOYSA-N
XLogP0.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(3-fluoropropyl)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-(3-fluoropropyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid (CID 107461020) is 3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(CCCF)nn1.
What is the InChIKey of 3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid?
The InChIKey is ZWDJKSNOPMVCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2/c9-4-1-5-12-6-7(10-11-12)2-3-8(13)14/h6H,1-5H2,(H,13,14).
What are the key properties of 3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid?
3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid has a molecular weight of 201.20 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoropropyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107461020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).