3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine

C14H12Cl2N4OS — CID 133327213

IUPAC3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOCCSc1ccc2nnc(-c3cc(Cl)cc(Cl)c3)n2n1
InChIInChI=1S/C14H12Cl2N4OS/c1-21-4-5-22-13-3-2-12-17-18-14(20(12)19-13)9-6-10(15)8-11(16)7-9/h2-3,6-8H,4-5H2,1H3
InChIKeyMAAXFLZKDWWCGK-UHFFFAOYSA-N
MW355.25 g/mol
LogP3.84
Rot. Bonds5

About 3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133327213) has the molecular formula C14H12Cl2N4OS and a molecular weight of 355.25 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133327213
Molecular FormulaC14H12Cl2N4OS
Molecular Weight355.25 g/mol
Exact Mass354.01
IUPAC Name3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCOCCSc1ccc2nnc(-c3cc(Cl)cc(Cl)c3)n2n1
InChIInChI=1S/C14H12Cl2N4OS/c1-21-4-5-22-13-3-2-12-17-18-14(20(12)19-13)9-6-10(15)8-11(16)7-9/h2-3,6-8H,4-5H2,1H3
InChIKeyMAAXFLZKDWWCGK-UHFFFAOYSA-N
XLogP3.84
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133327213) is 3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine is COCCSc1ccc2nnc(-c3cc(Cl)cc(Cl)c3)n2n1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MAAXFLZKDWWCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4OS/c1-21-4-5-22-13-3-2-12-17-18-14(20(12)19-13)9-6-10(15)8-11(16)7-9/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 355.25 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-6-(2-methoxyethylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133327213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).