ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate

C9H8BrN3O2 — CID 65349616

IUPACethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1nnc2ccc(Br)cn12
InChIInChI=1S/C9H8BrN3O2/c1-2-15-9(14)8-12-11-7-4-3-6(10)5-13(7)8/h3-5H,2H2,1H3
InChIKeyFGZXAJUJHNFESH-UHFFFAOYSA-N
MW270.09 g/mol
LogP1.67
Rot. Bonds2

About ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate

ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate (PubChem CID 65349616) has the molecular formula C9H8BrN3O2 and a molecular weight of 270.09 g/mol. Its IUPAC name is ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
PubChem CID65349616
Molecular FormulaC9H8BrN3O2
Molecular Weight270.09 g/mol
Exact Mass268.98
IUPAC Nameethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1nnc2ccc(Br)cn12
InChIInChI=1S/C9H8BrN3O2/c1-2-15-9(14)8-12-11-7-4-3-6(10)5-13(7)8/h3-5H,2H2,1H3
InChIKeyFGZXAJUJHNFESH-UHFFFAOYSA-N
XLogP1.67
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.09
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate (CID 65349616) is ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate is CCOC(=O)c1nnc2ccc(Br)cn12.
What is the InChIKey of ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?
The InChIKey is FGZXAJUJHNFESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2/c1-2-15-9(14)8-12-11-7-4-3-6(10)5-13(7)8/h3-5H,2H2,1H3.
What are the key properties of ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate?
ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate has a molecular weight of 270.09 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 65349616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).