6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C13H8ClF3N4O — CID 12900554

IUPAC6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c(Cl)c1
InChIInChI=1S/C13H8ClF3N4O/c1-7-2-3-9(8(14)6-7)22-11-5-4-10-18-19-12(13(15,16)17)21(10)20-11/h2-6H,1H3
InChIKeyIZCXUKGWNRHRMS-UHFFFAOYSA-N
MW328.68 g/mol
LogP3.90
Rot. Bonds2

About 6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 12900554) has the molecular formula C13H8ClF3N4O and a molecular weight of 328.68 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID12900554
Molecular FormulaC13H8ClF3N4O
Molecular Weight328.68 g/mol
Exact Mass328.03
IUPAC Name6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c(Cl)c1
InChIInChI=1S/C13H8ClF3N4O/c1-7-2-3-9(8(14)6-7)22-11-5-4-10-18-19-12(13(15,16)17)21(10)20-11/h2-6H,1H3
InChIKeyIZCXUKGWNRHRMS-UHFFFAOYSA-N
XLogP3.90
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.68
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 12900554) is 6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c(Cl)c1.
What is the InChIKey of 6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is IZCXUKGWNRHRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4O/c1-7-2-3-9(8(14)6-7)22-11-5-4-10-18-19-12(13(15,16)17)21(10)20-11/h2-6H,1H3.
What are the key properties of 6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 328.68 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methylphenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 12900554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).