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

C11H9Cl2FN4O2 — CID 107575523

IUPAC2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(-c2cc(Cl)c(F)c(Cl)c2)nn1)C(=O)O
InChIInChI=1S/C11H9Cl2FN4O2/c12-7-2-6(3-8(13)10(7)14)18-4-5(16-17-18)1-9(15)11(19)20/h2-4,9H,1,15H2,(H,19,20)
InChIKeyUZLWVMMLLBDLHZ-UHFFFAOYSA-N
MW319.12 g/mol
LogP1.67
Rot. Bonds4

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

2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid (PubChem CID 107575523) has the molecular formula C11H9Cl2FN4O2 and a molecular weight of 319.12 g/mol. Its IUPAC name is 2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid
PubChem CID107575523
Molecular FormulaC11H9Cl2FN4O2
Molecular Weight319.12 g/mol
Exact Mass318.01
IUPAC Name2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(-c2cc(Cl)c(F)c(Cl)c2)nn1)C(=O)O
InChIInChI=1S/C11H9Cl2FN4O2/c12-7-2-6(3-8(13)10(7)14)18-4-5(16-17-18)1-9(15)11(19)20/h2-4,9H,1,15H2,(H,19,20)
InChIKeyUZLWVMMLLBDLHZ-UHFFFAOYSA-N
XLogP1.67
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid (CID 107575523) is 2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid is NC(Cc1cn(-c2cc(Cl)c(F)c(Cl)c2)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid?
The InChIKey is UZLWVMMLLBDLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2FN4O2/c12-7-2-6(3-8(13)10(7)14)18-4-5(16-17-18)1-9(15)11(19)20/h2-4,9H,1,15H2,(H,19,20).
What are the key properties of 2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid?
2-amino-3-[1-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid has a molecular weight of 319.12 g/mol, XLogP of 1.67, 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-(3,5-dichloro-4-fluorophenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107575523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).