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

C21H19N5O2S — CID 7531311

IUPAC2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCOc1ccc(-c2ccc3nnc(SCC(=O)Nc4cccc(C)c4)n3n2)cc1
InChIInChI=1S/C21H19N5O2S/c1-14-4-3-5-16(12-14)22-20(27)13-29-21-24-23-19-11-10-18(25-26(19)21)15-6-8-17(28-2)9-7-15/h3-12H,13H2,1-2H3,(H,22,27)
InChIKeyCVNKERZXRHTEFP-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.84
Rot. Bonds6

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

2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 7531311) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID7531311
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCOc1ccc(-c2ccc3nnc(SCC(=O)Nc4cccc(C)c4)n3n2)cc1
InChIInChI=1S/C21H19N5O2S/c1-14-4-3-5-16(12-14)22-20(27)13-29-21-24-23-19-11-10-18(25-26(19)21)15-6-8-17(28-2)9-7-15/h3-12H,13H2,1-2H3,(H,22,27)
InChIKeyCVNKERZXRHTEFP-UHFFFAOYSA-N
XLogP3.84
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7531690
N-(4-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532102
N-(3-methylphenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532017
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7531636
N-(furan-2-yl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971521
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-(3-acetamidophenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 24891912
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
N-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
1-(4-methoxyphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 7531469
N-(3-fluoro-4-methylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531493
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

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-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 7531311) is 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide is COc1ccc(-c2ccc3nnc(SCC(=O)Nc4cccc(C)c4)n3n2)cc1.
What is the InChIKey of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is CVNKERZXRHTEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-14-4-3-5-16(12-14)22-20(27)13-29-21-24-23-19-11-10-18(25-26(19)21)15-6-8-17(28-2)9-7-15/h3-12H,13H2,1-2H3,(H,22,27).
What are the key properties of 2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-methylphenyl)acetamide is sourced from PubChem (CID 7531311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).