6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C14H11BrF2N4O — CID 133498849

IUPAC6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(C)c(Oc2ccc3nnc(C(F)F)n3n2)cc1Br
InChIInChI=1S/C14H11BrF2N4O/c1-7-5-8(2)10(6-9(7)15)22-12-4-3-11-18-19-14(13(16)17)21(11)20-12/h3-6,13H,1-2H3
InChIKeyPWXZJBJVOUEJMP-UHFFFAOYSA-N
MW369.17 g/mol
LogP4.23
Rot. Bonds3

About 6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133498849) has the molecular formula C14H11BrF2N4O and a molecular weight of 369.17 g/mol. Its IUPAC name is 6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133498849
Molecular FormulaC14H11BrF2N4O
Molecular Weight369.17 g/mol
Exact Mass368.01
IUPAC Name6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(C)c(Oc2ccc3nnc(C(F)F)n3n2)cc1Br
InChIInChI=1S/C14H11BrF2N4O/c1-7-5-8(2)10(6-9(7)15)22-12-4-3-11-18-19-14(13(16)17)21(11)20-12/h3-6,13H,1-2H3
InChIKeyPWXZJBJVOUEJMP-UHFFFAOYSA-N
XLogP4.23
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133498849) is 6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cc(C)c(Oc2ccc3nnc(C(F)F)n3n2)cc1Br.
What is the InChIKey of 6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PWXZJBJVOUEJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N4O/c1-7-5-8(2)10(6-9(7)15)22-12-4-3-11-18-19-14(13(16)17)21(11)20-12/h3-6,13H,1-2H3.
What are the key properties of 6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 369.17 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133498849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).