4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

C23H15BrN6O — CID 16873318

IUPAC4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN6O/c24-18-6-4-16(5-7-18)23(31)26-19-3-1-2-17(14-19)20-8-9-21-27-28-22(30(21)29-20)15-10-12-25-13-11-15/h1-14H,(H,26,31)
InChIKeyMWQSSLFTWAQCNB-UHFFFAOYSA-N
MW471.32 g/mol
LogP4.87
Rot. Bonds4

About 4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 16873318) has the molecular formula C23H15BrN6O and a molecular weight of 471.32 g/mol. Its IUPAC name is 4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID16873318
Molecular FormulaC23H15BrN6O
Molecular Weight471.32 g/mol
Exact Mass470.05
IUPAC Name4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1ccc(Br)cc1
InChIInChI=1S/C23H15BrN6O/c24-18-6-4-16(5-7-18)23(31)26-19-3-1-2-17(14-19)20-8-9-21-27-28-22(30(21)29-20)15-10-12-25-13-11-15/h1-14H,(H,26,31)
InChIKeyMWQSSLFTWAQCNB-UHFFFAOYSA-N
XLogP4.87
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyran-3-carboxamide
CID 121036477
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 16821306
3,4-diethoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873297
2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873265
3-nitroso-N-[3-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 143710833
4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036502
2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036442
2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyridine-3-carboxamide
CID 16873284
2-methoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532694
3-methyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 7532699
4-ethoxy-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873395
2-chloro-4-fluoro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036443

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 16873318) is 4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is MWQSSLFTWAQCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN6O/c24-18-6-4-16(5-7-18)23(31)26-19-3-1-2-17(14-19)20-8-9-21-27-28-22(30(21)29-20)15-10-12-25-13-11-15/h1-14H,(H,26,31).
What are the key properties of 4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 471.32 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 16873318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).