2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid

C12H12ClFN4O2 — CID 103049541

IUPAC2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(Cc2cc(Cl)ccc2F)nn1)C(=O)O
InChIInChI=1S/C12H12ClFN4O2/c13-8-1-2-10(14)7(3-8)5-18-6-9(16-17-18)4-11(15)12(19)20/h1-3,6,11H,4-5,15H2,(H,19,20)
InChIKeyJBVUQWSAFYCSCR-UHFFFAOYSA-N
MW298.71 g/mol
LogP1.07
Rot. Bonds5

About 2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 103049541) has the molecular formula C12H12ClFN4O2 and a molecular weight of 298.71 g/mol. Its IUPAC name is 2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID103049541
Molecular FormulaC12H12ClFN4O2
Molecular Weight298.71 g/mol
Exact Mass298.06
IUPAC Name2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(Cc2cc(Cl)ccc2F)nn1)C(=O)O
InChIInChI=1S/C12H12ClFN4O2/c13-8-1-2-10(14)7(3-8)5-18-6-9(16-17-18)4-11(15)12(19)20/h1-3,6,11H,4-5,15H2,(H,19,20)
InChIKeyJBVUQWSAFYCSCR-UHFFFAOYSA-N
XLogP1.07
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.71
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-[1-[(5-chloro-2-fluorophenyl)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 2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid (CID 103049541) is 2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid is NC(Cc1cn(Cc2cc(Cl)ccc2F)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is JBVUQWSAFYCSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2/c13-8-1-2-10(14)7(3-8)5-18-6-9(16-17-18)4-11(15)12(19)20/h1-3,6,11H,4-5,15H2,(H,19,20).
What are the key properties of 2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 298.71 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[(5-chloro-2-fluorophenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 103049541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).