4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid

C15H12BrN3O2 — CID 123222984

IUPAC4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2nc3c(Br)cccn3n2)cc1
InChIInChI=1S/C15H12BrN3O2/c16-12-2-1-9-19-14(12)17-13(18-19)8-5-10-3-6-11(7-4-10)15(20)21/h1-4,6-7,9H,5,8H2,(H,20,21)
InChIKeyYVAKBFHDVNFXIL-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.98
Rot. Bonds4

About 4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid

4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid (PubChem CID 123222984) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid
PubChem CID123222984
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2nc3c(Br)cccn3n2)cc1
InChIInChI=1S/C15H12BrN3O2/c16-12-2-1-9-19-14(12)17-13(18-19)8-5-10-3-6-11(7-4-10)15(20)21/h1-4,6-7,9H,5,8H2,(H,20,21)
InChIKeyYVAKBFHDVNFXIL-UHFFFAOYSA-N
XLogP2.98
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid (CID 123222984) is 4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid is O=C(O)c1ccc(CCc2nc3c(Br)cccn3n2)cc1.
What is the InChIKey of 4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid?
The InChIKey is YVAKBFHDVNFXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-12-2-1-9-19-14(12)17-13(18-19)8-5-10-3-6-11(7-4-10)15(20)21/h1-4,6-7,9H,5,8H2,(H,20,21).
What are the key properties of 4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid?
4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid has a molecular weight of 346.18 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]benzoic acid is sourced from PubChem (CID 123222984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).