2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

C22H13ClN6O3S — CID 16872991

About 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 16872991) has the molecular formula C22H13ClN6O3S and a molecular weight of 476.91 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
• PubChem CID: 16872991
• Molecular Formula: C22H13ClN6O3S
• Molecular Weight: 476.91 g/mol
• Exact Mass: 476.05
• IUPAC Name: 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
• SMILES: O=C(Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1)c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C22H13ClN6O3S/c23-17-12-15(29(31)32)7-8-16(17)22(30)24-14-5-3-13(4-6-14)18-9-10-20-25-26-21(28(20)27-18)19-2-1-11-33-19/h1-12H,(H,24,30)
• InChIKey: DRLPVCMXYRUGDS-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 115.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.91
LogP ≤ 5	5.33
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-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?

The IUPAC name of 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 16872991) is 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

What is the SMILES notation for 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?

The canonical SMILES for 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is O=C(Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1)c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?

The InChIKey is DRLPVCMXYRUGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN6O3S/c23-17-12-15(29(31)32)7-8-16(17)22(30)24-14-5-3-13(4-6-14)18-9-10-20-25-26-21(28(20)27-18)19-2-1-11-33-19/h1-12H,(H,24,30).

What are the key properties of 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?

2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 476.91 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 16872991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).