5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid

C13H9BrN4O3 — CID 107730235

IUPAC5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid
SMILESCc1nnc2c(Oc3ccc(Br)cc3C(=O)O)nccn12
InChIInChI=1S/C13H9BrN4O3/c1-7-16-17-11-12(15-4-5-18(7)11)21-10-3-2-8(14)6-9(10)13(19)20/h2-6H,1H3,(H,19,20)
InChIKeyXOQBTEUCXKLPLB-UHFFFAOYSA-N
MW349.14 g/mol
LogP2.69
Rot. Bonds3

About 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid

5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid (PubChem CID 107730235) has the molecular formula C13H9BrN4O3 and a molecular weight of 349.14 g/mol. Its IUPAC name is 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid
PubChem CID107730235
Molecular FormulaC13H9BrN4O3
Molecular Weight349.14 g/mol
Exact Mass347.99
IUPAC Name5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid
SMILESCc1nnc2c(Oc3ccc(Br)cc3C(=O)O)nccn12
InChIInChI=1S/C13H9BrN4O3/c1-7-16-17-11-12(15-4-5-18(7)11)21-10-3-2-8(14)6-9(10)13(19)20/h2-6H,1H3,(H,19,20)
InChIKeyXOQBTEUCXKLPLB-UHFFFAOYSA-N
XLogP2.69
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid with MolForge

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Related Compounds

4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]thiophene-2-carboxylic acid
CID 66437798
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide
CID 162516338
5-bromo-2-[(3-bromo-5-methyl-2-pyridinyl)oxy]benzoic acid
CID 107730186
5-bromo-2-[(4-methyl-3-nitro-2-pyridinyl)oxy]benzoic acid
CID 104629704
5-bromo-2-[(5-bromo-3-fluoro-2-pyridinyl)oxy]benzoic acid
CID 114046913
5-bromo-2-pyrimidin-4-yloxybenzoic acid
CID 107730200
5-bromo-2-(2,3,6-trimethylphenoxy)benzoic acid
CID 114896137
5-bromo-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)oxybenzoic acid
CID 107730175
5-methyl-2-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)oxybenzoic acid
CID 104733266
5-bromo-2-(6-ethylpyrimidin-4-yl)oxybenzoic acid
CID 107730256
5-chloro-2-(4-methyl-3-oxopyrazin-2-yl)oxybenzoic acid
CID 62940447

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid (CID 107730235) is 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid is Cc1nnc2c(Oc3ccc(Br)cc3C(=O)O)nccn12.
What is the InChIKey of 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid?
The InChIKey is XOQBTEUCXKLPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O3/c1-7-16-17-11-12(15-4-5-18(7)11)21-10-3-2-8(14)6-9(10)13(19)20/h2-6H,1H3,(H,19,20).
What are the key properties of 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid?
5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid has a molecular weight of 349.14 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]benzoic acid is sourced from PubChem (CID 107730235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).