5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid

C17H14FN3O3 — CID 166594485

IUPAC5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1Oc1ccc(C#Cc2ccccc2)cc1F
InChIInChI=1S/C17H14FN3O3/c18-13-10-12(7-6-11-4-2-1-3-5-11)8-9-14(13)24-16-15(17(22)23)19-21-20-16/h1-5,8-10,15-16,19-21H,(H,22,23)
InChIKeyUZCZHTYVNFHALN-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.00
Rot. Bonds3

About 5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid

5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid (PubChem CID 166594485) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid
PubChem CID166594485
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1Oc1ccc(C#Cc2ccccc2)cc1F
InChIInChI=1S/C17H14FN3O3/c18-13-10-12(7-6-11-4-2-1-3-5-11)8-9-14(13)24-16-15(17(22)23)19-21-20-16/h1-5,8-10,15-16,19-21H,(H,22,23)
InChIKeyUZCZHTYVNFHALN-UHFFFAOYSA-N
XLogP1.00
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid (CID 166594485) is 5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid is O=C(O)C1NNNC1Oc1ccc(C#Cc2ccccc2)cc1F.
What is the InChIKey of 5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid?
The InChIKey is UZCZHTYVNFHALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c18-13-10-12(7-6-11-4-2-1-3-5-11)8-9-14(13)24-16-15(17(22)23)19-21-20-16/h1-5,8-10,15-16,19-21H,(H,22,23).
What are the key properties of 5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid?
5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid has a molecular weight of 327.32 g/mol, XLogP of 1.00, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid is sourced from PubChem (CID 166594485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).