N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C18H17F4N5O — CID 60570241

IUPACN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccc(C2(CNc3ccc4nnc(C(F)(F)F)n4n3)CCOCC2)cc1
InChIInChI=1S/C18H17F4N5O/c19-13-3-1-12(2-4-13)17(7-9-28-10-8-17)11-23-14-5-6-15-24-25-16(18(20,21)22)27(15)26-14/h1-6H,7-11H2,(H,23,26)
InChIKeyROKPCAQTBHPUSF-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.44
Rot. Bonds4

About N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 60570241) has the molecular formula C18H17F4N5O and a molecular weight of 395.36 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID60570241
Molecular FormulaC18H17F4N5O
Molecular Weight395.36 g/mol
Exact Mass395.14
IUPAC NameN-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccc(C2(CNc3ccc4nnc(C(F)(F)F)n4n3)CCOCC2)cc1
InChIInChI=1S/C18H17F4N5O/c19-13-3-1-12(2-4-13)17(7-9-28-10-8-17)11-23-14-5-6-15-24-25-16(18(20,21)22)27(15)26-14/h1-6H,7-11H2,(H,23,26)
InChIKeyROKPCAQTBHPUSF-UHFFFAOYSA-N
XLogP3.44
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-methylsulfonylcyclopropyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 146127734
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 138999432
N-[(1-methylsulfanylcyclobutyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 107268757
N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106950542
N-[(2R)-2-morpholin-4-ylpropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 32875134
N-[[1-(4-fluorophenyl)cyclohexyl]methyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 47070615
N-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51931109
N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 17489202
3-(trifluoromethyl)-N-[1-(trifluoromethyl)cyclopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 106214849
[1-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]cyclobutyl]methanol
CID 103792112
N-(1-ethylcyclobutyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104938275
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 51300910

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 60570241) is N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1ccc(C2(CNc3ccc4nnc(C(F)(F)F)n4n3)CCOCC2)cc1.
What is the InChIKey of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is ROKPCAQTBHPUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O/c19-13-3-1-12(2-4-13)17(7-9-28-10-8-17)11-23-14-5-6-15-24-25-16(18(20,21)22)27(15)26-14/h1-6H,7-11H2,(H,23,26).
What are the key properties of N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 395.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 60570241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).