1-(2-ethylphenyl)triazole-4-carboxylic acid

C11H11N3O2 — CID 28743174

IUPAC1-(2-ethylphenyl)triazole-4-carboxylic acid
SMILESCCc1ccccc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C11H11N3O2/c1-2-8-5-3-4-6-10(8)14-7-9(11(15)16)12-13-14/h3-7H,2H2,1H3,(H,15,16)
InChIKeyWFDDBKWGQXYHMO-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.53
Rot. Bonds3

About 1-(2-ethylphenyl)triazole-4-carboxylic acid

1-(2-ethylphenyl)triazole-4-carboxylic acid (PubChem CID 28743174) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-(2-ethylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylphenyl)triazole-4-carboxylic acid
PubChem CID28743174
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-(2-ethylphenyl)triazole-4-carboxylic acid
SMILESCCc1ccccc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C11H11N3O2/c1-2-8-5-3-4-6-10(8)14-7-9(11(15)16)12-13-14/h3-7H,2H2,1H3,(H,15,16)
InChIKeyWFDDBKWGQXYHMO-UHFFFAOYSA-N
XLogP1.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethylphenyl)triazole-4-carboxylic acid (CID 28743174) is 1-(2-ethylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylphenyl)triazole-4-carboxylic acid is CCc1ccccc1-n1cc(C(=O)O)nn1.
What is the InChIKey of 1-(2-ethylphenyl)triazole-4-carboxylic acid?
The InChIKey is WFDDBKWGQXYHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-8-5-3-4-6-10(8)14-7-9(11(15)16)12-13-14/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 1-(2-ethylphenyl)triazole-4-carboxylic acid?
1-(2-ethylphenyl)triazole-4-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 28743174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).