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

C16H14N4O2 — CID 53331239

IUPAC1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESCCc1ccc(-n2nnc(C(=O)O)c2-c2ccccn2)cc1
InChIInChI=1S/C16H14N4O2/c1-2-11-6-8-12(9-7-11)20-15(13-5-3-4-10-17-13)14(16(21)22)18-19-20/h3-10H,2H2,1H3,(H,21,22)
InChIKeyMENGBLBXJSKHQF-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.59
Rot. Bonds4

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

1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid (PubChem CID 53331239) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
PubChem CID53331239
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
SMILESCCc1ccc(-n2nnc(C(=O)O)c2-c2ccccn2)cc1
InChIInChI=1S/C16H14N4O2/c1-2-11-6-8-12(9-7-11)20-15(13-5-3-4-10-17-13)14(16(21)22)18-19-20/h3-10H,2H2,1H3,(H,21,22)
InChIKeyMENGBLBXJSKHQF-UHFFFAOYSA-N
XLogP2.59
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid (CID 53331239) is 1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid is CCc1ccc(-n2nnc(C(=O)O)c2-c2ccccn2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
The InChIKey is MENGBLBXJSKHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-2-11-6-8-12(9-7-11)20-15(13-5-3-4-10-17-13)14(16(21)22)18-19-20/h3-10H,2H2,1H3,(H,21,22).
What are the key properties of 1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid?
1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53331239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).