6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C18H17F5N6O — CID 67339923

IUPAC6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)Oc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C18H17F5N6O/c19-17(20)30-13-3-1-12(2-4-13)11-27-7-9-28(10-8-27)15-6-5-14-24-25-16(18(21,22)23)29(14)26-15/h1-6,17H,7-11H2
InChIKeyFNGSVVKGEIBYBH-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.07
Rot. Bonds5

About 6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 67339923) has the molecular formula C18H17F5N6O and a molecular weight of 428.37 g/mol. Its IUPAC name is 6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID67339923
Molecular FormulaC18H17F5N6O
Molecular Weight428.37 g/mol
Exact Mass428.14
IUPAC Name6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)Oc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C18H17F5N6O/c19-17(20)30-13-3-1-12(2-4-13)11-27-7-9-28(10-8-27)15-6-5-14-24-25-16(18(21,22)23)29(14)26-15/h1-6,17H,7-11H2
InChIKeyFNGSVVKGEIBYBH-UHFFFAOYSA-N
XLogP3.07
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 67339923) is 6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)Oc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1.
What is the InChIKey of 6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FNGSVVKGEIBYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N6O/c19-17(20)30-13-3-1-12(2-4-13)11-27-7-9-28(10-8-27)15-6-5-14-24-25-16(18(21,22)23)29(14)26-15/h1-6,17H,7-11H2.
What are the key properties of 6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 428.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 67339923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).