2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone

C19H20N6O — CID 172906315

IUPAC2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
SMILESCc1cccc(CC(=O)N2C3CC2CN(c2ccc4nncn4n2)C3)c1
InChIInChI=1S/C19H20N6O/c1-13-3-2-4-14(7-13)8-19(26)25-15-9-16(25)11-23(10-15)18-6-5-17-21-20-12-24(17)22-18/h2-7,12,15-16H,8-11H2,1H3
InChIKeyFRHRMZAQSSMBLA-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.46
Rot. Bonds3

About 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone

2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone (PubChem CID 172906315) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
PubChem CID172906315
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
SMILESCc1cccc(CC(=O)N2C3CC2CN(c2ccc4nncn4n2)C3)c1
InChIInChI=1S/C19H20N6O/c1-13-3-2-4-14(7-13)8-19(26)25-15-9-16(25)11-23(10-15)18-6-5-17-21-20-12-24(17)22-18/h2-7,12,15-16H,8-11H2,1H3
InChIKeyFRHRMZAQSSMBLA-UHFFFAOYSA-N
XLogP1.46
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 155799452
6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 172905849
2-(3-ethynylphenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386724
methyl 4-[[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]benzoate
CID 172906730
1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134161428
2,4-dimethyl-N-[(3S)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]benzamide
CID 129357834
2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 154830904
1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone
CID 175648736
2-[3-(difluoromethyl)-4-fluorophenyl]-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386637
3-[[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methylamino]methyl]benzonitrile
CID 126920303
1-[5-[(3-methylphenyl)methyl]-2-pyridinyl]azetidine-3-carboxylic acid
CID 110082239
2-(3-methylphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185876

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone (CID 172906315) is 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone is Cc1cccc(CC(=O)N2C3CC2CN(c2ccc4nncn4n2)C3)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?
The InChIKey is FRHRMZAQSSMBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-13-3-2-4-14(7-13)8-19(26)25-15-9-16(25)11-23(10-15)18-6-5-17-21-20-12-24(17)22-18/h2-7,12,15-16H,8-11H2,1H3.
What are the key properties of 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?
2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone has a molecular weight of 348.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone is sourced from PubChem (CID 172906315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).