3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid

C11H9F2N3O2 — CID 66657646

IUPAC3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2cc(F)cc(F)c2)nn1
InChIInChI=1S/C11H9F2N3O2/c12-7-3-8(13)5-10(4-7)16-6-9(14-15-16)1-2-11(17)18/h3-6H,1-2H2,(H,17,18)
InChIKeyZBGBUSRPVXIQNW-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.56
Rot. Bonds4

About 3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid

3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid (PubChem CID 66657646) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid
PubChem CID66657646
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2cc(F)cc(F)c2)nn1
InChIInChI=1S/C11H9F2N3O2/c12-7-3-8(13)5-10(4-7)16-6-9(14-15-16)1-2-11(17)18/h3-6H,1-2H2,(H,17,18)
InChIKeyZBGBUSRPVXIQNW-UHFFFAOYSA-N
XLogP1.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(3,5-difluorophenyl)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-(3,5-difluorophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid (CID 66657646) is 3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2cc(F)cc(F)c2)nn1.
What is the InChIKey of 3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid?
The InChIKey is ZBGBUSRPVXIQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c12-7-3-8(13)5-10(4-7)16-6-9(14-15-16)1-2-11(17)18/h3-6H,1-2H2,(H,17,18).
What are the key properties of 3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid?
3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid has a molecular weight of 253.21 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-difluorophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 66657646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).