3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C6H5ClN4 — CID 130756638

IUPAC3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClCc1nnc2cccnn12
InChIInChI=1S/C6H5ClN4/c7-4-6-10-9-5-2-1-3-8-11(5)6/h1-3H,4H2
InChIKeyHZPYQKGZOZIEDV-UHFFFAOYSA-N
MW168.59 g/mol
LogP0.86
Rot. Bonds1

About 3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 130756638) has the molecular formula C6H5ClN4 and a molecular weight of 168.59 g/mol. Its IUPAC name is 3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID130756638
Molecular FormulaC6H5ClN4
Molecular Weight168.59 g/mol
Exact Mass168.02
IUPAC Name3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClCc1nnc2cccnn12
InChIInChI=1S/C6H5ClN4/c7-4-6-10-9-5-2-1-3-8-11(5)6/h1-3H,4H2
InChIKeyHZPYQKGZOZIEDV-UHFFFAOYSA-N
XLogP0.86
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.59
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-[1,2,4]triazolo[4,3-b]pyridazine
CID 313624
Imidazo(1,2-b)pyridazine
CID 136599
[1,2,4]Triazolo[4,3-b]pyridazin-3-amine
CID 55289232
7-Chloroimidazo(1,2-b)pyridazine
CID 67980259
6-Pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 647722
[1,2,4]Triazolo[1,5-b]pyridazine
CID 12212523
6-Chloro-(1,2,4)triazolo(1,5-b)pyridazine
CID 11240611
3-Bromo-[1,2,4]triazolo[4,3-b]pyridazine
CID 15584110
Imidazo(1,2-b)pyridazin hydrochloride
CID 25067285
Imidazo[1,2-b]pyridazin-3-amine hydrochloride
CID 73554420
1-{[1,2,4]Triazolo[4,3-b]pyridazin-3-yl}methanamine
CID 75355624
1,2,4-Triazolo(4,3-b)pyridazine
CID 577392

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 130756638) is 3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is ClCc1nnc2cccnn12.
What is the InChIKey of 3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is HZPYQKGZOZIEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4/c7-4-6-10-9-5-2-1-3-8-11(5)6/h1-3H,4H2.
What are the key properties of 3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 168.59 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 130756638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).