2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

C15H12F2N6OS2 — CID 133425470

IUPAC2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Sc3ccc4nnc(C(F)F)n4n3)n(C)c(=O)c2c1C
InChIInChI=1S/C15H12F2N6OS2/c1-6-7(2)25-13-10(6)14(24)22(3)15(18-13)26-9-5-4-8-19-20-12(11(16)17)23(8)21-9/h4-5,11H,1-3H3
InChIKeyCSCNDXSJMQPGCZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.14
Rot. Bonds3

About 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 133425470) has the molecular formula C15H12F2N6OS2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID133425470
Molecular FormulaC15H12F2N6OS2
Molecular Weight394.43 g/mol
Exact Mass394.05
IUPAC Name2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(Sc3ccc4nnc(C(F)F)n4n3)n(C)c(=O)c2c1C
InChIInChI=1S/C15H12F2N6OS2/c1-6-7(2)25-13-10(6)14(24)22(3)15(18-13)26-9-5-4-8-19-20-12(11(16)17)23(8)21-9/h4-5,11H,1-3H3
InChIKeyCSCNDXSJMQPGCZ-UHFFFAOYSA-N
XLogP3.14
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 133425563
3,5,6-trimethyl-2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 133416043
3,5,6-trimethyl-2-(6-methylquinazolin-4-yl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 133425474
2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 6955930
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-(4-methyl-2-pyridinyl)quinazolin-4-one
CID 133427798
2-[1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 55309369
3-(difluoromethyl)-6-(oxan-4-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 84593763
3,5,6-trimethyl-2-[(2-methylphenyl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 937061
4-[5-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 133426359
3-(difluoromethyl)-6-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133427367
2-amino-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
CID 44726072
3,5,6-trimethyl-2-(2-oxocycloheptyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 43055098

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (CID 133425470) is 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(Sc3ccc4nnc(C(F)F)n4n3)n(C)c(=O)c2c1C.
What is the InChIKey of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CSCNDXSJMQPGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N6OS2/c1-6-7(2)25-13-10(6)14(24)22(3)15(18-13)26-9-5-4-8-19-20-12(11(16)17)23(8)21-9/h4-5,11H,1-3H3.
What are the key properties of 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 133425470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).