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

C13H9F3N8S — CID 46531750

IUPAC5,7-dimethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(Sc3ccc4nnc(C(F)(F)F)n4n3)nc2n1
InChIInChI=1S/C13H9F3N8S/c1-6-5-7(2)23-11(17-6)18-12(22-23)25-9-4-3-8-19-20-10(13(14,15)16)24(8)21-9/h3-5H,1-2H3
InChIKeyGTAOJWDUACLGBA-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.35
Rot. Bonds2

About 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

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 (PubChem CID 46531750) has the molecular formula C13H9F3N8S and a molecular weight of 366.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,7-dimethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46531750
Molecular FormulaC13H9F3N8S
Molecular Weight366.33 g/mol
Exact Mass366.06
IUPAC Name5,7-dimethyl-2-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(Sc3ccc4nnc(C(F)(F)F)n4n3)nc2n1
InChIInChI=1S/C13H9F3N8S/c1-6-5-7(2)23-11(17-6)18-12(22-23)25-9-4-3-8-19-20-10(13(14,15)16)24(8)21-9/h3-5H,1-2H3
InChIKeyGTAOJWDUACLGBA-UHFFFAOYSA-N
XLogP2.35
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)n2nc(Sc3ccc4nnc(C(F)(F)F)n4n3)nc2n1.
What is the InChIKey of 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?
The InChIKey is GTAOJWDUACLGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N8S/c1-6-5-7(2)23-11(17-6)18-12(22-23)25-9-4-3-8-19-20-10(13(14,15)16)24(8)21-9/h3-5H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 366.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46531750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).