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

C12H6ClF3N4 — CID 14467852

IUPAC6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1cccc(-c2nnc3ccc(Cl)nn23)c1
InChIInChI=1S/C12H6ClF3N4/c13-9-4-5-10-17-18-11(20(10)19-9)7-2-1-3-8(6-7)12(14,15)16/h1-6H
InChIKeyAADDXYXPIYGBHR-UHFFFAOYSA-N
MW298.66 g/mol
LogP3.46
Rot. Bonds1

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

6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 14467852) has the molecular formula C12H6ClF3N4 and a molecular weight of 298.66 g/mol. Its IUPAC name is 6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID14467852
Molecular FormulaC12H6ClF3N4
Molecular Weight298.66 g/mol
Exact Mass298.02
IUPAC Name6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1cccc(-c2nnc3ccc(Cl)nn23)c1
InChIInChI=1S/C12H6ClF3N4/c13-9-4-5-10-17-18-11(20(10)19-9)7-2-1-3-8(6-7)12(14,15)16/h1-6H
InChIKeyAADDXYXPIYGBHR-UHFFFAOYSA-N
XLogP3.46
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 14467852) is 6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1cccc(-c2nnc3ccc(Cl)nn23)c1.
What is the InChIKey of 6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is AADDXYXPIYGBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4/c13-9-4-5-10-17-18-11(20(10)19-9)7-2-1-3-8(6-7)12(14,15)16/h1-6H.
What are the key properties of 6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 298.66 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 14467852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).