1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid

C9H5BrFN3O2 — CID 163909345

IUPAC1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Br)c2F)nn1
InChIInChI=1S/C9H5BrFN3O2/c10-5-2-1-3-7(8(5)11)14-4-6(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKeyQQSZESKZJWGSLB-UHFFFAOYSA-N
MW286.06 g/mol
LogP1.87
Rot. Bonds2

About 1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid

1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid (PubChem CID 163909345) has the molecular formula C9H5BrFN3O2 and a molecular weight of 286.06 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid
PubChem CID163909345
Molecular FormulaC9H5BrFN3O2
Molecular Weight286.06 g/mol
Exact Mass284.95
IUPAC Name1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2cccc(Br)c2F)nn1
InChIInChI=1S/C9H5BrFN3O2/c10-5-2-1-3-7(8(5)11)14-4-6(9(15)16)12-13-14/h1-4H,(H,15,16)
InChIKeyQQSZESKZJWGSLB-UHFFFAOYSA-N
XLogP1.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.06
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid (CID 163909345) is 1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid is O=C(O)c1cn(-c2cccc(Br)c2F)nn1.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid?
The InChIKey is QQSZESKZJWGSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFN3O2/c10-5-2-1-3-7(8(5)11)14-4-6(9(15)16)12-13-14/h1-4H,(H,15,16).
What are the key properties of 1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid?
1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid has a molecular weight of 286.06 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 163909345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).