3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine

C22H15BrN6O — CID 46831775

IUPAC3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1cnc(-c2cccc(Cc3nnc4ccc(Oc5ccccc5)nn34)c2)nc1
InChIInChI=1S/C22H15BrN6O/c23-17-13-24-22(25-14-17)16-6-4-5-15(11-16)12-20-27-26-19-9-10-21(28-29(19)20)30-18-7-2-1-3-8-18/h1-11,13-14H,12H2
InChIKeyKSZNPGGFUMDPHY-UHFFFAOYSA-N
MW459.31 g/mol
LogP4.73
Rot. Bonds5

About 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine

3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 46831775) has the molecular formula C22H15BrN6O and a molecular weight of 459.31 g/mol. Its IUPAC name is 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID46831775
Molecular FormulaC22H15BrN6O
Molecular Weight459.31 g/mol
Exact Mass458.05
IUPAC Name3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine
SMILESBrc1cnc(-c2cccc(Cc3nnc4ccc(Oc5ccccc5)nn34)c2)nc1
InChIInChI=1S/C22H15BrN6O/c23-17-13-24-22(25-14-17)16-6-4-5-15(11-16)12-20-27-26-19-9-10-21(28-29(19)20)30-18-7-2-1-3-8-18/h1-11,13-14H,12H2
InChIKeyKSZNPGGFUMDPHY-UHFFFAOYSA-N
XLogP4.73
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.31
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine (CID 46831775) is 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine is Brc1cnc(-c2cccc(Cc3nnc4ccc(Oc5ccccc5)nn34)c2)nc1.
What is the InChIKey of 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KSZNPGGFUMDPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN6O/c23-17-13-24-22(25-14-17)16-6-4-5-15(11-16)12-20-27-26-19-9-10-21(28-29(19)20)30-18-7-2-1-3-8-18/h1-11,13-14H,12H2.
What are the key properties of 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine?
3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 459.31 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 46831775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).