2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid

C11H10ClFN4O2 — CID 116734789

IUPAC2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(-c2ccc(Cl)cc2F)nn1)C(=O)O
InChIInChI=1S/C11H10ClFN4O2/c12-6-1-2-10(8(13)3-6)17-5-7(15-16-17)4-9(14)11(18)19/h1-3,5,9H,4,14H2,(H,18,19)
InChIKeyOGZJITZUAZTJHL-UHFFFAOYSA-N
MW284.68 g/mol
LogP1.01
Rot. Bonds4

About 2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid

2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid (PubChem CID 116734789) has the molecular formula C11H10ClFN4O2 and a molecular weight of 284.68 g/mol. Its IUPAC name is 2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid
PubChem CID116734789
Molecular FormulaC11H10ClFN4O2
Molecular Weight284.68 g/mol
Exact Mass284.05
IUPAC Name2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(-c2ccc(Cl)cc2F)nn1)C(=O)O
InChIInChI=1S/C11H10ClFN4O2/c12-6-1-2-10(8(13)3-6)17-5-7(15-16-17)4-9(14)11(18)19/h1-3,5,9H,4,14H2,(H,18,19)
InChIKeyOGZJITZUAZTJHL-UHFFFAOYSA-N
XLogP1.01
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-[1-(4-chloro-2-fluorophenyl)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 2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid (CID 116734789) is 2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid is NC(Cc1cn(-c2ccc(Cl)cc2F)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid?
The InChIKey is OGZJITZUAZTJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4O2/c12-6-1-2-10(8(13)3-6)17-5-7(15-16-17)4-9(14)11(18)19/h1-3,5,9H,4,14H2,(H,18,19).
What are the key properties of 2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid?
2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid has a molecular weight of 284.68 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(4-chloro-2-fluorophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 116734789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).