1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid

C14H9FN4O2 — CID 50946833

IUPAC1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccccc2F)c1-c1ccncc1
InChIInChI=1S/C14H9FN4O2/c15-10-3-1-2-4-11(10)19-13(9-5-7-16-8-6-9)12(14(20)21)17-18-19/h1-8H,(H,20,21)
InChIKeyPHMKNXYPPGFYCJ-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.17
Rot. Bonds3

About 1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid

1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid (PubChem CID 50946833) has the molecular formula C14H9FN4O2 and a molecular weight of 284.25 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
PubChem CID50946833
Molecular FormulaC14H9FN4O2
Molecular Weight284.25 g/mol
Exact Mass284.07
IUPAC Name1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2ccccc2F)c1-c1ccncc1
InChIInChI=1S/C14H9FN4O2/c15-10-3-1-2-4-11(10)19-13(9-5-7-16-8-6-9)12(14(20)21)17-18-19/h1-8H,(H,20,21)
InChIKeyPHMKNXYPPGFYCJ-UHFFFAOYSA-N
XLogP2.17
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid (CID 50946833) is 1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2ccccc2F)c1-c1ccncc1.
What is the InChIKey of 1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
The InChIKey is PHMKNXYPPGFYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O2/c15-10-3-1-2-4-11(10)19-13(9-5-7-16-8-6-9)12(14(20)21)17-18-19/h1-8H,(H,20,21).
What are the key properties of 1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid?
1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid has a molecular weight of 284.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxylic acid is sourced from PubChem (CID 50946833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).