5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid

C12H12FN3O2 — CID 43142098

IUPAC5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(C)c(F)c1
InChIInChI=1S/C12H12FN3O2/c1-3-10-11(12(17)18)14-15-16(10)8-5-4-7(2)9(13)6-8/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyRPJIHGBALBJCIU-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.98
Rot. Bonds3

About 5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid

5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid (PubChem CID 43142098) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
PubChem CID43142098
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccc(C)c(F)c1
InChIInChI=1S/C12H12FN3O2/c1-3-10-11(12(17)18)14-15-16(10)8-5-4-7(2)9(13)6-8/h4-6H,3H2,1-2H3,(H,17,18)
InChIKeyRPJIHGBALBJCIU-UHFFFAOYSA-N
XLogP1.98
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid (CID 43142098) is 5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1ccc(C)c(F)c1.
What is the InChIKey of 5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid?
The InChIKey is RPJIHGBALBJCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-3-10-11(12(17)18)14-15-16(10)8-5-4-7(2)9(13)6-8/h4-6H,3H2,1-2H3,(H,17,18).
What are the key properties of 5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid?
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid has a molecular weight of 249.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 43142098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).