2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C13H9BrF3N5O3S — CID 155685582

IUPAC2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCS(=O)(=O)c1cc(Br)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O
InChIInChI=1S/C13H9BrF3N5O3S/c1-2-26(24,25)8-5-7(14)6-18-11(8)22-12(23)21-10(20-22)4-3-9(19-21)13(15,16)17/h3-6H,2H2,1H3
InChIKeyVPIUOUBANRMMGJ-UHFFFAOYSA-N
MW452.21 g/mol
LogP1.85
Rot. Bonds3

About 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one

2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 155685582) has the molecular formula C13H9BrF3N5O3S and a molecular weight of 452.21 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID155685582
Molecular FormulaC13H9BrF3N5O3S
Molecular Weight452.21 g/mol
Exact Mass450.96
IUPAC Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCCS(=O)(=O)c1cc(Br)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O
InChIInChI=1S/C13H9BrF3N5O3S/c1-2-26(24,25)8-5-7(14)6-18-11(8)22-12(23)21-10(20-22)4-3-9(19-21)13(15,16)17/h3-6H,2H2,1H3
InChIKeyVPIUOUBANRMMGJ-UHFFFAOYSA-N
XLogP1.85
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.21
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 155685582) is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CCS(=O)(=O)c1cc(Br)cnc1-n1nc2ccc(C(F)(F)F)nn2c1=O.
What is the InChIKey of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is VPIUOUBANRMMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N5O3S/c1-2-26(24,25)8-5-7(14)6-18-11(8)22-12(23)21-10(20-22)4-3-9(19-21)13(15,16)17/h3-6H,2H2,1H3.
What are the key properties of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 452.21 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 155685582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).