6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C12H9F3N6S — CID 879240

IUPAC6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(C)nc(Sc2ccc3nnc(C(F)(F)F)n3n2)n1
InChIInChI=1S/C12H9F3N6S/c1-6-5-7(2)17-11(16-6)22-9-4-3-8-18-19-10(12(13,14)15)21(8)20-9/h3-5H,1-2H3
InChIKeyXIMHNQRVNNBBHW-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.70
Rot. Bonds2

About 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 879240) has the molecular formula C12H9F3N6S and a molecular weight of 326.31 g/mol. Its IUPAC name is 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID879240
Molecular FormulaC12H9F3N6S
Molecular Weight326.31 g/mol
Exact Mass326.06
IUPAC Name6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(C)nc(Sc2ccc3nnc(C(F)(F)F)n3n2)n1
InChIInChI=1S/C12H9F3N6S/c1-6-5-7(2)17-11(16-6)22-9-4-3-8-18-19-10(12(13,14)15)21(8)20-9/h3-5H,1-2H3
InChIKeyXIMHNQRVNNBBHW-UHFFFAOYSA-N
XLogP2.70
TPSA68.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 879240) is 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cc(C)nc(Sc2ccc3nnc(C(F)(F)F)n3n2)n1.
What is the InChIKey of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is XIMHNQRVNNBBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6S/c1-6-5-7(2)17-11(16-6)22-9-4-3-8-18-19-10(12(13,14)15)21(8)20-9/h3-5H,1-2H3.
What are the key properties of 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 326.31 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 879240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).