6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C17H17BrN6 — CID 172892634

IUPAC6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1ccccc1CN1C2CC1CN(c1ccc3nncn3n1)C2
InChIInChI=1S/C17H17BrN6/c18-15-4-2-1-3-12(15)8-23-13-7-14(23)10-22(9-13)17-6-5-16-20-19-11-24(16)21-17/h1-6,11,13-14H,7-10H2
InChIKeyWBAGXIJOBHTOPD-UHFFFAOYSA-N
MW385.27 g/mol
LogP2.35
Rot. Bonds3

About 6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 172892634) has the molecular formula C17H17BrN6 and a molecular weight of 385.27 g/mol. Its IUPAC name is 6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID172892634
Molecular FormulaC17H17BrN6
Molecular Weight385.27 g/mol
Exact Mass384.07
IUPAC Name6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1ccccc1CN1C2CC1CN(c1ccc3nncn3n1)C2
InChIInChI=1S/C17H17BrN6/c18-15-4-2-1-3-12(15)8-23-13-7-14(23)10-22(9-13)17-6-5-16-20-19-11-24(16)21-17/h1-6,11,13-14H,7-10H2
InChIKeyWBAGXIJOBHTOPD-UHFFFAOYSA-N
XLogP2.35
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[6-[(3-nitrophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 172905849
6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 172880430
6-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 154830579
N-(quinolin-4-ylmethyl)-1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine
CID 126920305
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
N-methyl-N-[(5-methyl-1,2-oxazol-4-yl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-amine
CID 126920525
6-[4-[(2S)-4-phenylbutan-2-yl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 95348946
N-(1H-indol-3-ylmethyl)-1-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methanamine
CID 126920306
3-methyl-N-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]quinoxalin-2-amine
CID 126920272
6-[3-[(3-fluoro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 172906379
N-[[2-(methoxymethyl)phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 32607331
(3S)-N-[(2-methoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39353040

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 172892634) is 6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Brc1ccccc1CN1C2CC1CN(c1ccc3nncn3n1)C2.
What is the InChIKey of 6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is WBAGXIJOBHTOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6/c18-15-4-2-1-3-12(15)8-23-13-7-14(23)10-22(9-13)17-6-5-16-20-19-11-24(16)21-17/h1-6,11,13-14H,7-10H2.
What are the key properties of 6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 385.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(2-bromophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 172892634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).