(5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone

C21H19BrN6O2 — CID 25223717

IUPAC(5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2nnc3ccc(N4CCN(C(=O)c5ccc(Br)o5)CC4)nn23)cc1
InChIInChI=1S/C21H19BrN6O2/c1-14-2-4-15(5-3-14)20-24-23-18-8-9-19(25-28(18)20)26-10-12-27(13-11-26)21(29)16-6-7-17(22)30-16/h2-9H,10-13H2,1H3
InChIKeyLADHYJNAXQZKDI-UHFFFAOYSA-N
MW467.33 g/mol
LogP3.42
Rot. Bonds3

About (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone

(5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone (PubChem CID 25223717) has the molecular formula C21H19BrN6O2 and a molecular weight of 467.33 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
PubChem CID25223717
Molecular FormulaC21H19BrN6O2
Molecular Weight467.33 g/mol
Exact Mass466.08
IUPAC Name(5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2nnc3ccc(N4CCN(C(=O)c5ccc(Br)o5)CC4)nn23)cc1
InChIInChI=1S/C21H19BrN6O2/c1-14-2-4-15(5-3-14)20-24-23-18-8-9-19(25-28(18)20)26-10-12-27(13-11-26)21(29)16-6-7-17(22)30-16/h2-9H,10-13H2,1H3
InChIKeyLADHYJNAXQZKDI-UHFFFAOYSA-N
XLogP3.42
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

6-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081418
(5-bromofuran-2-yl)-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 7292373
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783357
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone
CID 122175954
1-[4-[3-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 162386525
1-[4-(3-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 162386508
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 50783327
tert-butyl 4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazine-1-carboxylate
CID 102033866
N-cycloheptyl-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46326780
(4-fluorophenyl)-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134801603
4-methyl-N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]benzamide
CID 134803479
(5-bromofuran-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 896003

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone (CID 25223717) is (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone is Cc1ccc(-c2nnc3ccc(N4CCN(C(=O)c5ccc(Br)o5)CC4)nn23)cc1.
What is the InChIKey of (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone?
The InChIKey is LADHYJNAXQZKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O2/c1-14-2-4-15(5-3-14)20-24-23-18-8-9-19(25-28(18)20)26-10-12-27(13-11-26)21(29)16-6-7-17(22)30-16/h2-9H,10-13H2,1H3.
What are the key properties of (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone?
(5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone has a molecular weight of 467.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[4-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 25223717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).