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

C21H18N6O3S — CID 16802739

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

N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (PubChem CID 16802739) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
• PubChem CID: 16802739
• Molecular Formula: C21H18N6O3S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.12
• IUPAC Name: N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(CNC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn23)cc1
• InChI: InChI=1S/C21H18N6O3S/c1-14-5-7-15(8-6-14)12-22-20(28)13-31-21-24-23-19-10-9-18(25-26(19)21)16-3-2-4-17(11-16)27(29)30/h2-11H,12-13H2,1H3,(H,22,28)
• InChIKey: AXQBZKCQHIBOIH-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 115.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (CID 16802739) is N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2nnc3ccc(-c4cccc([N+](=O)[O-])c4)nn23)cc1.

What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?

The InChIKey is AXQBZKCQHIBOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-14-5-7-15(8-6-14)12-22-20(28)13-31-21-24-23-19-10-9-18(25-26(19)21)16-3-2-4-17(11-16)27(29)30/h2-11H,12-13H2,1H3,(H,22,28).

What are the key properties of N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?

N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide has a molecular weight of 434.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16802739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).