3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine

C11H6F2N8S — CID 75471175

IUPAC3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(Sc3nc4ncccn4n3)nn12
InChIInChI=1S/C11H6F2N8S/c12-8(13)9-17-16-6-2-3-7(18-21(6)9)22-11-15-10-14-4-1-5-20(10)19-11/h1-5,8H
InChIKeyOFHIOWFQIBLOSW-UHFFFAOYSA-N
MW320.29 g/mol
LogP1.65
Rot. Bonds3

About 3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 75471175) has the molecular formula C11H6F2N8S and a molecular weight of 320.29 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID75471175
Molecular FormulaC11H6F2N8S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(Sc3nc4ncccn4n3)nn12
InChIInChI=1S/C11H6F2N8S/c12-8(13)9-17-16-6-2-3-7(18-21(6)9)22-11-15-10-14-4-1-5-20(10)19-11/h1-5,8H
InChIKeyOFHIOWFQIBLOSW-UHFFFAOYSA-N
XLogP1.65
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(Pyrimidin-2-ylthio)tetrazolo[1,5-b]pyridazine
CID 1508837
5-(6-Pyrimidin-2-ylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-1,3-thiazole
CID 71578933
5-[6-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole
CID 71579008
6-(1-Propan-2-yltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17409069
6-[4-(1,3-Thiazol-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 67341534
6-Pyrimidin-2-ylsulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7354172
2-[4-[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1,3-thiazole
CID 17417553
6-(1-Methyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17422152
6-(1-Cyclopropyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 17449510
6-(1-Cyclohexyltetrazol-5-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 26019670
6-(1-Methylimidazol-2-yl)sulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 35871272
5,7-Dimethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46531750

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 75471175) is 3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)c1nnc2ccc(Sc3nc4ncccn4n3)nn12.
What is the InChIKey of 3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is OFHIOWFQIBLOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N8S/c12-8(13)9-17-16-6-2-3-7(18-21(6)9)22-11-15-10-14-4-1-5-20(10)19-11/h1-5,8H.
What are the key properties of 3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 320.29 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 75471175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).