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

C19H13Br2N5OS — CID 43971535

IUPACN-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)Nc1ccc(Br)cc1
InChIInChI=1S/C19H13Br2N5OS/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)
InChIKeyGEKAYQGREULXQI-UHFFFAOYSA-N
MW519.22 g/mol
LogP5.05
Rot. Bonds5

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

N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (PubChem CID 43971535) has the molecular formula C19H13Br2N5OS and a molecular weight of 519.22 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
PubChem CID43971535
Molecular FormulaC19H13Br2N5OS
Molecular Weight519.22 g/mol
Exact Mass516.92
IUPAC NameN-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)Nc1ccc(Br)cc1
InChIInChI=1S/C19H13Br2N5OS/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)
InChIKeyGEKAYQGREULXQI-UHFFFAOYSA-N
XLogP5.05
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.22
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 40982557
2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 40982605
N-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
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-(4-methoxyphenyl)acetamide
CID 7531636
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-(3-fluoro-4-methylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531493
N-(phenylcarbamoyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 25021112
2-(1-methyltetrazol-5-yl)sulfanyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 121036732
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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (CID 43971535) is N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is O=C(CSc1nnc2ccc(-c3ccc(Br)cc3)nn12)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The InChIKey is GEKAYQGREULXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2N5OS/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 N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide has a molecular weight of 519.22 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 43971535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).