ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate

C8H7ClN4O2 — CID 11287584

IUPACethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc2ccc(Cl)nn12
InChIInChI=1S/C8H7ClN4O2/c1-2-15-8(14)7-11-10-6-4-3-5(9)12-13(6)7/h3-4H,2H2,1H3
InChIKeyZDUBOXQUQKOFHJ-UHFFFAOYSA-N
MW226.62 g/mol
LogP0.95
Rot. Bonds2

About ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate

ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate (PubChem CID 11287584) has the molecular formula C8H7ClN4O2 and a molecular weight of 226.62 g/mol. Its IUPAC name is ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate
PubChem CID11287584
Molecular FormulaC8H7ClN4O2
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Nameethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc2ccc(Cl)nn12
InChIInChI=1S/C8H7ClN4O2/c1-2-15-8(14)7-11-10-6-4-3-5(9)12-13(6)7/h3-4H,2H2,1H3
InChIKeyZDUBOXQUQKOFHJ-UHFFFAOYSA-N
XLogP0.95
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate (CID 11287584) is ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate is CCOC(=O)c1nnc2ccc(Cl)nn12.
What is the InChIKey of ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate?
The InChIKey is ZDUBOXQUQKOFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2/c1-2-15-8(14)7-11-10-6-4-3-5(9)12-13(6)7/h3-4H,2H2,1H3.
What are the key properties of ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate?
ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate has a molecular weight of 226.62 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxylate is sourced from PubChem (CID 11287584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).