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

C19H12BrF2N5OS — CID 40982605

IUPAC2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H12BrF2N5OS/c20-12-3-1-11(2-4-12)16-7-8-17-24-25-19(27(17)26-16)29-10-18(28)23-13-5-6-14(21)15(22)9-13/h1-9H,10H2,(H,23,28)
InChIKeyMCKQSKIDFYYSNY-UHFFFAOYSA-N
MW476.31 g/mol
LogP4.56
Rot. Bonds5

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

2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 40982605) has the molecular formula C19H12BrF2N5OS and a molecular weight of 476.31 g/mol. Its IUPAC name is 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID40982605
Molecular FormulaC19H12BrF2N5OS
Molecular Weight476.31 g/mol
Exact Mass474.99
IUPAC Name2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESO=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H12BrF2N5OS/c20-12-3-1-11(2-4-12)16-7-8-17-24-25-19(27(17)26-16)29-10-18(28)23-13-5-6-14(21)15(22)9-13/h1-9H,10H2,(H,23,28)
InChIKeyMCKQSKIDFYYSNY-UHFFFAOYSA-N
XLogP4.56
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 54.56
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-(4-fluorophenyl)acetamide
CID 40982557
N-(3-fluoro-4-methylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531493
N-(3,4-difluorophenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982460
N-(4-chlorophenyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531190
N-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7531636
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7531311
N-(3-acetamidophenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 24891912
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
N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7217744

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-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 40982605) is 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is O=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is MCKQSKIDFYYSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF2N5OS/c20-12-3-1-11(2-4-12)16-7-8-17-24-25-19(27(17)26-16)29-10-18(28)23-13-5-6-14(21)15(22)9-13/h1-9H,10H2,(H,23,28).
What are the key properties of 2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 476.31 g/mol, XLogP of 4.56, 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-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 40982605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).