3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid

C9H5ClFN3O2 — CID 107370229

IUPAC3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C9H5ClFN3O2/c10-5-1-6(11)3-7(2-5)14-8(9(15)16)4-12-13-14/h1-4H,(H,15,16)
InChIKeyASHAXHKMEFGKJQ-UHFFFAOYSA-N
MW241.61 g/mol
LogP1.76
Rot. Bonds2

About 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid

3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 107370229) has the molecular formula C9H5ClFN3O2 and a molecular weight of 241.61 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid
PubChem CID107370229
Molecular FormulaC9H5ClFN3O2
Molecular Weight241.61 g/mol
Exact Mass241.01
IUPAC Name3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C9H5ClFN3O2/c10-5-1-6(11)3-7(2-5)14-8(9(15)16)4-12-13-14/h1-4H,(H,15,16)
InChIKeyASHAXHKMEFGKJQ-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

Analyze 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid (CID 107370229) is 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid is O=C(O)c1cnnn1-c1cc(F)cc(Cl)c1.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is ASHAXHKMEFGKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O2/c10-5-1-6(11)3-7(2-5)14-8(9(15)16)4-12-13-14/h1-4H,(H,15,16).
What are the key properties of 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid?
3-(3-chloro-5-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 3-(3-chloro-5-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 107370229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).