5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid

C16H14N4O3 — CID 166594535

IUPAC5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1Oc1ccc(C#Cc2ccncc2)cc1
InChIInChI=1S/C16H14N4O3/c21-16(22)14-15(19-20-18-14)23-13-5-3-11(4-6-13)1-2-12-7-9-17-10-8-12/h3-10,14-15,18-20H,(H,21,22)
InChIKeyNEPIQYOXEIRNBF-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.25
Rot. Bonds3

About 5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid

5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid (PubChem CID 166594535) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid
PubChem CID166594535
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid
SMILESO=C(O)C1NNNC1Oc1ccc(C#Cc2ccncc2)cc1
InChIInChI=1S/C16H14N4O3/c21-16(22)14-15(19-20-18-14)23-13-5-3-11(4-6-13)1-2-12-7-9-17-10-8-12/h3-10,14-15,18-20H,(H,21,22)
InChIKeyNEPIQYOXEIRNBF-UHFFFAOYSA-N
XLogP0.25
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-fluoro-4-(2-phenylethynyl)phenoxy]triazolidine-4-carboxylic acid
CID 166594485
5-[3-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]triazolidine-4-carboxylic acid
CID 166594476
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
1,5-dipyridin-4-ylpenta-1,4-diyn-3-one
CID 143015613
5-amino-4-pyridin-4-ylpyrazolidine-3-carboxylic acid
CID 164662420
ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate
CID 102527258
2-(2-pyridin-4-ylethynyl)phenol
CID 175485114
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078573
(2S,3R)-3-phenoxypyrrolidine-2-carboxylic acid
CID 54473999
[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38027713
2-phenoxy-1-(3-pyridin-4-yloxyazetidin-1-yl)ethanone
CID 154884068
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid (CID 166594535) is 5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid is O=C(O)C1NNNC1Oc1ccc(C#Cc2ccncc2)cc1.
What is the InChIKey of 5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid?
The InChIKey is NEPIQYOXEIRNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c21-16(22)14-15(19-20-18-14)23-13-5-3-11(4-6-13)1-2-12-7-9-17-10-8-12/h3-10,14-15,18-20H,(H,21,22).
What are the key properties of 5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid?
5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-pyridin-4-ylethynyl)phenoxy]triazolidine-4-carboxylic acid is sourced from PubChem (CID 166594535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).