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

C21H18N6O5S — CID 40982187

IUPAC2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc(-c2ccc3nnc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)n3n2)cc1OC
InChIInChI=1S/C21H18N6O5S/c1-31-17-9-3-13(11-18(17)32-2)16-8-10-19-23-24-21(26(19)25-16)33-12-20(28)22-14-4-6-15(7-5-14)27(29)30/h3-11H,12H2,1-2H3,(H,22,28)
InChIKeyCSMHTIGANGGWKI-UHFFFAOYSA-N
MW466.48 g/mol
LogP3.45
Rot. Bonds8

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

2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 40982187) has the molecular formula C21H18N6O5S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID40982187
Molecular FormulaC21H18N6O5S
Molecular Weight466.48 g/mol
Exact Mass466.11
IUPAC Name2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCOc1ccc(-c2ccc3nnc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)n3n2)cc1OC
InChIInChI=1S/C21H18N6O5S/c1-31-17-9-3-13(11-18(17)32-2)16-8-10-19-23-24-21(26(19)25-16)33-12-20(28)22-14-4-6-15(7-5-14)27(29)30/h3-11H,12H2,1-2H3,(H,22,28)
InChIKeyCSMHTIGANGGWKI-UHFFFAOYSA-N
XLogP3.45
TPSA133.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982292
2-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40982698
N-cyclopentyl-2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531282
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7531636
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 40982205
N-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
N-(4-methoxyphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7532102
N-(4-bromophenyl)-2-[[6-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971535
N-(5-chloro-2-methoxyphenyl)-2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40981955
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40982207
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]-1-(4-fluorophenyl)ethanone
CID 18572207

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-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 40982187) is 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is COc1ccc(-c2ccc3nnc(SCC(=O)Nc4ccc([N+](=O)[O-])cc4)n3n2)cc1OC.
What is the InChIKey of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is CSMHTIGANGGWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O5S/c1-31-17-9-3-13(11-18(17)32-2)16-8-10-19-23-24-21(26(19)25-16)33-12-20(28)22-14-4-6-15(7-5-14)27(29)30/h3-11H,12H2,1-2H3,(H,22,28).
What are the key properties of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 466.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-(4-nitrophenyl)acetamide is sourced from PubChem (CID 40982187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).