3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

C11H6ClF2N5S — CID 5165902

IUPAC3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(Cl)c1nnc2ccc(Sc3ccccn3)nn12
InChIInChI=1S/C11H6ClF2N5S/c12-11(13,14)10-17-16-7-4-5-9(18-19(7)10)20-8-3-1-2-6-15-8/h1-6H
InChIKeyPRQISCITYFZMIS-UHFFFAOYSA-N
MW313.72 g/mol
LogP2.96
Rot. Bonds3

About 3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 5165902) has the molecular formula C11H6ClF2N5S and a molecular weight of 313.72 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID5165902
Molecular FormulaC11H6ClF2N5S
Molecular Weight313.72 g/mol
Exact Mass313.00
IUPAC Name3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(Cl)c1nnc2ccc(Sc3ccccn3)nn12
InChIInChI=1S/C11H6ClF2N5S/c12-11(13,14)10-17-16-7-4-5-9(18-19(7)10)20-8-3-1-2-6-15-8/h1-6H
InChIKeyPRQISCITYFZMIS-UHFFFAOYSA-N
XLogP2.96
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-Fluorophenyl)methylsulfanyl]-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190719
6-((3-Fluorobenzyl)thio)-3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190718
3-Tert-butyl-6-(2,4-difluorophenylthio)-[1,2,4]triazolo[4,3-a]pyridine hydrochloride
CID 11702482
7-Chloro-6-(2,4-difluorophenylthio)-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine
CID 46226944
6-[(2,4-Difluorophenyl)thio]-3-isopropyl[1,2,4]triazolo[4,3-a]pyridine hydrochloride
CID 46227812
3-Tert-butyl-6-(2,4-difluorophenyl)sulfanyl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride
CID 46227814
3-Pyridin-3-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 71578756
3-Pyridin-4-yl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 71578757
1,2,4-Triazolo[4,3-b]pyridazine, 3-trifluoromethyl-6-(2-pyridylthio)-
CID 556130
6-Benzylsulfanyl-3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7190716
2-((3-(Pyridin-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetonitrile
CID 6624030
3-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 5139777

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 5165902) is 3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(Cl)c1nnc2ccc(Sc3ccccn3)nn12.
What is the InChIKey of 3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PRQISCITYFZMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF2N5S/c12-11(13,14)10-17-16-7-4-5-9(18-19(7)10)20-8-3-1-2-6-15-8/h1-6H.
What are the key properties of 3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 313.72 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-6-pyridin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 5165902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).