1-(3-fluorophenyl)triazole-4-carboxylic acid

C9H6FN3O2 — CID 28743195

IUPAC1-(3-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C9H6FN3O2/c10-6-2-1-3-7(4-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15)
InChIKeyZQZMKSXUZMTNJO-UHFFFAOYSA-N
MW207.16 g/mol
LogP1.10
Rot. Bonds2

About 1-(3-fluorophenyl)triazole-4-carboxylic acid

1-(3-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 28743195) has the molecular formula C9H6FN3O2 and a molecular weight of 207.16 g/mol. Its IUPAC name is 1-(3-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)triazole-4-carboxylic acid
PubChem CID28743195
Molecular FormulaC9H6FN3O2
Molecular Weight207.16 g/mol
Exact Mass207.04
IUPAC Name1-(3-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(F)c2)nn1
InChIInChI=1S/C9H6FN3O2/c10-6-2-1-3-7(4-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15)
InChIKeyZQZMKSXUZMTNJO-UHFFFAOYSA-N
XLogP1.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)triazole-4-carboxylic acid (CID 28743195) is 1-(3-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2cccc(F)c2)nn1.
What is the InChIKey of 1-(3-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is ZQZMKSXUZMTNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O2/c10-6-2-1-3-7(4-6)13-5-8(9(14)15)11-12-13/h1-5H,(H,14,15).
What are the key properties of 1-(3-fluorophenyl)triazole-4-carboxylic acid?
1-(3-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 207.16 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 28743195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).