2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid

C13H8BrN3O2 — CID 117158379

IUPAC2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nc2cccc(Br)n2n1
InChIInChI=1S/C13H8BrN3O2/c14-10-6-3-7-11-15-12(16-17(10)11)8-4-1-2-5-9(8)13(18)19/h1-7H,(H,18,19)
InChIKeyHIERZUGKQNQCAD-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.86
Rot. Bonds2

About 2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid

2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid (PubChem CID 117158379) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
PubChem CID117158379
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC Name2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nc2cccc(Br)n2n1
InChIInChI=1S/C13H8BrN3O2/c14-10-6-3-7-11-15-12(16-17(10)11)8-4-1-2-5-9(8)13(18)19/h1-7H,(H,18,19)
InChIKeyHIERZUGKQNQCAD-UHFFFAOYSA-N
XLogP2.86
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 117133109
2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
CID 117127914
methyl 2-(2-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylate
CID 82567386
2-(5-bromo-1H-1,2,4-triazol-3-yl)benzoic acid
CID 56604542
2-amino-2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)acetic acid
CID 83844924
2-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82565554
2-(2-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine-5-carbonitrile
CID 82567451
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-(5-bromofuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 82566958
2-(8-bromonaphthalen-1-yl)benzoic acid
CID 102060939
2-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 101121393
4-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid
CID 117127909

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
The IUPAC name of 2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid (CID 117158379) is 2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid.
What is the SMILES notation for 2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
The canonical SMILES for 2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid is O=C(O)c1ccccc1-c1nc2cccc(Br)n2n1.
What is the InChIKey of 2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
The InChIKey is HIERZUGKQNQCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-10-6-3-7-11-15-12(16-17(10)11)8-4-1-2-5-9(8)13(18)19/h1-7H,(H,18,19).
What are the key properties of 2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid?
2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid has a molecular weight of 318.13 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)benzoic acid is sourced from PubChem (CID 117158379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).