2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C19H13BrFN5OS — CID 40982557

IUPAC2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)Nc1ccc(F)cc1
InChIInChI=1S/C19H13BrFN5OS/c20-13-3-1-12(2-4-13)16-9-10-17-23-24-19(26(17)25-16)28-11-18(27)22-15-7-5-14(21)6-8-15/h1-10H,11H2,(H,22,27)
InChIKeyORNIJVWTDRIUDH-UHFFFAOYSA-N
MW458.32 g/mol
LogP4.42
Rot. Bonds5

About 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 40982557) has the molecular formula C19H13BrFN5OS and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID40982557
Molecular FormulaC19H13BrFN5OS
Molecular Weight458.32 g/mol
Exact Mass457.00
IUPAC Name2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)Nc1ccc(F)cc1
InChIInChI=1S/C19H13BrFN5OS/c20-13-3-1-12(2-4-13)16-9-10-17-23-24-19(26(17)25-16)28-11-18(27)22-15-7-5-14(21)6-8-15/h1-10H,11H2,(H,22,27)
InChIKeyORNIJVWTDRIUDH-UHFFFAOYSA-N
XLogP4.42
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971535
2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 40982605
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7531636
N-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
N-(3-fluoro-4-methylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531493
N-(4-chlorophenyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531190
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982622
N-(4-ethylphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7217742
N-(4-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532102
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2390190
N-(4-fluorophenyl)-2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502831
N-(phenylcarbamoyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 25021112

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 40982557) is 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is ORNIJVWTDRIUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrFN5OS/c20-13-3-1-12(2-4-13)16-9-10-17-23-24-19(26(17)25-16)28-11-18(27)22-15-7-5-14(21)6-8-15/h1-10H,11H2,(H,22,27).
What are the key properties of 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 458.32 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 40982557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).