2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid

C9H10ClN3O4 — CID 13144512

IUPAC2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESO=C(O)C1C=CCn2c(=O)n(CCCl)c(=O)n21
InChIInChI=1S/C9H10ClN3O4/c10-3-5-11-8(16)12-4-1-2-6(7(14)15)13(12)9(11)17/h1-2,6H,3-5H2,(H,14,15)
InChIKeyOFOZOJDLDTXWBF-UHFFFAOYSA-N
MW259.65 g/mol
LogP-0.75
Rot. Bonds3

About 2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid

2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid (PubChem CID 13144512) has the molecular formula C9H10ClN3O4 and a molecular weight of 259.65 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
PubChem CID13144512
Molecular FormulaC9H10ClN3O4
Molecular Weight259.65 g/mol
Exact Mass259.04
IUPAC Name2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid
SMILESO=C(O)C1C=CCn2c(=O)n(CCCl)c(=O)n21
InChIInChI=1S/C9H10ClN3O4/c10-3-5-11-8(16)12-4-1-2-6(7(14)15)13(12)9(11)17/h1-2,6H,3-5H2,(H,14,15)
InChIKeyOFOZOJDLDTXWBF-UHFFFAOYSA-N
XLogP-0.75
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
The IUPAC name of 2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid (CID 13144512) is 2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
The canonical SMILES for 2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid is O=C(O)C1C=CCn2c(=O)n(CCCl)c(=O)n21.
What is the InChIKey of 2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
The InChIKey is OFOZOJDLDTXWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O4/c10-3-5-11-8(16)12-4-1-2-6(7(14)15)13(12)9(11)17/h1-2,6H,3-5H2,(H,14,15).
What are the key properties of 2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid?
2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid has a molecular weight of 259.65 g/mol, XLogP of -0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid is sourced from PubChem (CID 13144512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).