1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid

C15H11FN4O2 — CID 53193026

IUPAC1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCc1ccc(F)c(-n2nnc(C(=O)O)c2-c2cccnc2)c1
InChIInChI=1S/C15H11FN4O2/c1-9-4-5-11(16)12(7-9)20-14(10-3-2-6-17-8-10)13(15(21)22)18-19-20/h2-8H,1H3,(H,21,22)
InChIKeyABEGPQWZVWXYAD-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.48
Rot. Bonds3

About 1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid

1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 53193026) has the molecular formula C15H11FN4O2 and a molecular weight of 298.28 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID53193026
Molecular FormulaC15H11FN4O2
Molecular Weight298.28 g/mol
Exact Mass298.09
IUPAC Name1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESCc1ccc(F)c(-n2nnc(C(=O)O)c2-c2cccnc2)c1
InChIInChI=1S/C15H11FN4O2/c1-9-4-5-11(16)12(7-9)20-14(10-3-2-6-17-8-10)13(15(21)22)18-19-20/h2-8H,1H3,(H,21,22)
InChIKeyABEGPQWZVWXYAD-UHFFFAOYSA-N
XLogP2.48
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid (CID 53193026) is 1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid is Cc1ccc(F)c(-n2nnc(C(=O)O)c2-c2cccnc2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is ABEGPQWZVWXYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2/c1-9-4-5-11(16)12(7-9)20-14(10-3-2-6-17-8-10)13(15(21)22)18-19-20/h2-8H,1H3,(H,21,22).
What are the key properties of 1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid?
1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 298.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53193026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).