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

C21H14F3N5O — CID 42929962

IUPACN-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NC(c3ccccc3)c3cc4ccccc4o3)nn12
InChIInChI=1S/C21H14F3N5O/c22-21(23,24)20-27-26-18-11-10-17(28-29(18)20)25-19(13-6-2-1-3-7-13)16-12-14-8-4-5-9-15(14)30-16/h1-12,19H,(H,25,28)
InChIKeyXBIRCEQBKFMMKE-UHFFFAOYSA-N
MW409.37 g/mol
LogP5.09
Rot. Bonds4

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

N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 42929962) has the molecular formula C21H14F3N5O and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID42929962
Molecular FormulaC21H14F3N5O
Molecular Weight409.37 g/mol
Exact Mass409.12
IUPAC NameN-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NC(c3ccccc3)c3cc4ccccc4o3)nn12
InChIInChI=1S/C21H14F3N5O/c22-21(23,24)20-27-26-18-11-10-17(28-29(18)20)25-19(13-6-2-1-3-7-13)16-12-14-8-4-5-9-15(14)30-16/h1-12,19H,(H,25,28)
InChIKeyXBIRCEQBKFMMKE-UHFFFAOYSA-N
XLogP5.09
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.37
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367053
N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133413517
N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133394890
N-(4,4,4-trifluorobutan-2-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 104854594
N-[1-(1-benzofuran-2-yl)ethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 17487293
N-[1-(4-chloronaphthalen-1-yl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133473905
N-[2,3-dihydro-1H-inden-5-yl(thiophen-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 42929958
N-pent-4-yn-2-yl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 103705063
N-[(1R)-1-(3-chloro-5-methylphenyl)ethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 174341137
3-(trifluoromethyl)-N-[3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 172574458
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 17492198
1,1-difluoro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propan-2-ol
CID 103731282

Frequently Asked Questions

What is the IUPAC name of N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 42929962) is N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NC(c3ccccc3)c3cc4ccccc4o3)nn12.
What is the InChIKey of N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is XBIRCEQBKFMMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O/c22-21(23,24)20-27-26-18-11-10-17(28-29(18)20)25-19(13-6-2-1-3-7-13)16-12-14-8-4-5-9-15(14)30-16/h1-12,19H,(H,25,28).
What are the key properties of N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 409.37 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzofuran-2-yl(phenyl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 42929962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).