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

C9H5ClFN3O2 — CID 28938464

IUPAC1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C9H5ClFN3O2/c10-6-3-5(1-2-7(6)11)14-4-8(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKeyKNUIJMYOWVCLNT-UHFFFAOYSA-N
MW241.61 g/mol
LogP1.76
Rot. Bonds2

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

1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 28938464) has the molecular formula C9H5ClFN3O2 and a molecular weight of 241.61 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid
PubChem CID28938464
Molecular FormulaC9H5ClFN3O2
Molecular Weight241.61 g/mol
Exact Mass241.01
IUPAC Name1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C9H5ClFN3O2/c10-6-3-5(1-2-7(6)11)14-4-8(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKeyKNUIJMYOWVCLNT-UHFFFAOYSA-N
XLogP1.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.61
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid (CID 28938464) is 1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is KNUIJMYOWVCLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O2/c10-6-3-5(1-2-7(6)11)14-4-8(9(15)16)12-13-14/h1-4H,(H,15,16).
What are the key properties of 1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 241.61 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 28938464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).