N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H15BrF3N5O — CID 133473812

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1c(NCc2cc(Br)cc3c2OCC3)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C17H15BrF3N5O/c1-8-9(2)15-23-24-16(17(19,20)21)26(15)25-14(8)22-7-11-6-12(18)5-10-3-4-27-13(10)11/h5-6H,3-4,7H2,1-2H3,(H,22,25)
InChIKeyQZKFGCRRYVZBHJ-UHFFFAOYSA-N
MW442.24 g/mol
LogP4.07
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133473812) has the molecular formula C17H15BrF3N5O and a molecular weight of 442.24 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133473812
Molecular FormulaC17H15BrF3N5O
Molecular Weight442.24 g/mol
Exact Mass441.04
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1c(NCc2cc(Br)cc3c2OCC3)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C17H15BrF3N5O/c1-8-9(2)15-23-24-16(17(19,20)21)26(15)25-14(8)22-7-11-6-12(18)5-10-3-4-27-13(10)11/h5-6H,3-4,7H2,1-2H3,(H,22,25)
InChIKeyQZKFGCRRYVZBHJ-UHFFFAOYSA-N
XLogP4.07
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.24
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

3-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133473855
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133428510
N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367838
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-chloro-3-fluoropyridin-2-amine
CID 104703166
N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367648
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-ethyl-3-methylpyrazole-4,5-diamine
CID 104702039
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 113449635
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529509
2-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 104703597
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpyrimidin-2-amine
CID 104703145
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-methylpyridin-2-amine
CID 104703077
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 104757989

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133473812) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1c(NCc2cc(Br)cc3c2OCC3)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is QZKFGCRRYVZBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N5O/c1-8-9(2)15-23-24-16(17(19,20)21)26(15)25-14(8)22-7-11-6-12(18)5-10-3-4-27-13(10)11/h5-6H,3-4,7H2,1-2H3,(H,22,25).
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 442.24 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133473812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).