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

C19H13ClN6O3S — CID 43935477

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

2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 43935477) has the molecular formula C19H13ClN6O3S and a molecular weight of 440.87 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 43935477
• Molecular Formula: C19H13ClN6O3S
• Molecular Weight: 440.87 g/mol
• Exact Mass: 440.05
• IUPAC Name: 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
• SMILES: O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H13ClN6O3S/c20-13-3-1-12(2-4-13)19-23-22-16-9-10-18(24-25(16)19)30-11-17(27)21-14-5-7-15(8-6-14)26(28)29/h1-10H,11H2,(H,21,27)
• InChIKey: DHYHZYXPLMPGAN-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 115.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.87
LogP ≤ 5	4.08
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 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 43935477) is 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)Nc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is DHYHZYXPLMPGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN6O3S/c20-13-3-1-12(2-4-13)19-23-22-16-9-10-18(24-25(16)19)30-11-17(27)21-14-5-7-15(8-6-14)26(28)29/h1-10H,11H2,(H,21,27).

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

2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 440.87 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43935477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).