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

C18H16N6O2S2 — CID 7531333

IUPAC2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2ccc3nnc(SCC(=O)Nc4nc(C)cs4)n3n2)cc1
InChIInChI=1S/C18H16N6O2S2/c1-11-9-27-17(19-11)20-16(25)10-28-18-22-21-15-8-7-14(23-24(15)18)12-3-5-13(26-2)6-4-12/h3-9H,10H2,1-2H3,(H,19,20,25)
InChIKeyOPVFSPITLPEUSM-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.30
Rot. Bonds6

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

2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 7531333) has the molecular formula C18H16N6O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID7531333
Molecular FormulaC18H16N6O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc(-c2ccc3nnc(SCC(=O)Nc4nc(C)cs4)n3n2)cc1
InChIInChI=1S/C18H16N6O2S2/c1-11-9-27-17(19-11)20-16(25)10-28-18-22-21-15-8-7-14(23-24(15)18)12-3-5-13(26-2)6-4-12/h3-9H,10H2,1-2H3,(H,19,20,25)
InChIKeyOPVFSPITLPEUSM-UHFFFAOYSA-N
XLogP3.30
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982068
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16829330
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 16829331
N-(furan-2-yl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971521
N-(4-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532102
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
1-(4-methoxyphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 7531469
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3157716
2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 18572253
N-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17301740

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 7531333) is 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is COc1ccc(-c2ccc3nnc(SCC(=O)Nc4nc(C)cs4)n3n2)cc1.
What is the InChIKey of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is OPVFSPITLPEUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S2/c1-11-9-27-17(19-11)20-16(25)10-28-18-22-21-15-8-7-14(23-24(15)18)12-3-5-13(26-2)6-4-12/h3-9H,10H2,1-2H3,(H,19,20,25).
What are the key properties of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 412.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 7531333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).