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

C23H23N5O4S — CID 40982207

IUPAC2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc3ccc(-c4ccc(OC)c(OC)c4)nn23)c1
InChIInChI=1S/C23H23N5O4S/c1-30-17-6-4-5-15(11-17)13-24-22(29)14-33-23-26-25-21-10-8-18(27-28(21)23)16-7-9-19(31-2)20(12-16)32-3/h4-12H,13-14H2,1-3H3,(H,24,29)
InChIKeyBAEPRVDHATZUNU-UHFFFAOYSA-N
MW465.54 g/mol
LogP3.23
Rot. Bonds9

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

2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 40982207) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID40982207
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CSc2nnc3ccc(-c4ccc(OC)c(OC)c4)nn23)c1
InChIInChI=1S/C23H23N5O4S/c1-30-17-6-4-5-15(11-17)13-24-22(29)14-33-23-26-25-21-10-8-18(27-28(21)23)16-7-9-19(31-2)20(12-16)32-3/h4-12H,13-14H2,1-3H3,(H,24,29)
InChIKeyBAEPRVDHATZUNU-UHFFFAOYSA-N
XLogP3.23
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 40982205
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982057
N-cyclopentyl-2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531282
N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531235
2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7531690
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 40982187
3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531675
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 18572207
N-[(3-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
CID 50831321
N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 16802739
N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572276
N-[(3-methoxyphenyl)methyl]-2-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]acetamide
CID 32661403

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 40982207) is 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CSc2nnc3ccc(-c4ccc(OC)c(OC)c4)nn23)c1.
What is the InChIKey of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is BAEPRVDHATZUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-30-17-6-4-5-15(11-17)13-24-22(29)14-33-23-26-25-21-10-8-18(27-28(21)23)16-7-9-19(31-2)20(12-16)32-3/h4-12H,13-14H2,1-3H3,(H,24,29).
What are the key properties of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 465.54 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 40982207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).