3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C15H9F5N4O — CID 134555487

IUPAC3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc([C@H]4CC4(F)F)n3n2)cc1
InChIInChI=1S/C15H9F5N4O/c16-14(17)7-10(14)13-22-21-12-6-5-11(23-24(12)13)8-1-3-9(4-2-8)25-15(18,19)20/h1-6,10H,7H2/t10-/m1/s1
InChIKeyJFQJJBKDSQXNAA-SNVBAGLBSA-N
MW356.25 g/mol
LogP3.81
Rot. Bonds3

About 3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134555487) has the molecular formula C15H9F5N4O and a molecular weight of 356.25 g/mol. Its IUPAC name is 3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134555487
Molecular FormulaC15H9F5N4O
Molecular Weight356.25 g/mol
Exact Mass356.07
IUPAC Name3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc([C@H]4CC4(F)F)n3n2)cc1
InChIInChI=1S/C15H9F5N4O/c16-14(17)7-10(14)13-22-21-12-6-5-11(23-24(12)13)8-1-3-9(4-2-8)25-15(18,19)20/h1-6,10H,7H2/t10-/m1/s1
InChIKeyJFQJJBKDSQXNAA-SNVBAGLBSA-N
XLogP3.81
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 134555487) is 3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)Oc1ccc(-c2ccc3nnc([C@H]4CC4(F)F)n3n2)cc1.
What is the InChIKey of 3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is JFQJJBKDSQXNAA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H9F5N4O/c16-14(17)7-10(14)13-22-21-12-6-5-11(23-24(12)13)8-1-3-9(4-2-8)25-15(18,19)20/h1-6,10H,7H2/t10-/m1/s1.
What are the key properties of 3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 356.25 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-difluorocyclopropyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134555487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).