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

C30H18ClN7O4 — CID 43971593

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

2-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 43971593) has the molecular formula C30H18ClN7O4 and a molecular weight of 575.97 g/mol. Its IUPAC name is 2-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
• PubChem CID: 43971593
• Molecular Formula: C30H18ClN7O4
• Molecular Weight: 575.97 g/mol
• Exact Mass: 575.11
• IUPAC Name: 2-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2ccc3nnc(-c4ccccn4)n3n2)c1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C30H18ClN7O4/c31-23-12-11-19(17-26(23)38(41)42)28(39)21-8-1-2-9-22(21)30(40)33-20-7-5-6-18(16-20)24-13-14-27-34-35-29(37(27)36-24)25-10-3-4-15-32-25/h1-17H,(H,33,40)
• InChIKey: CAQSWMXNJURJIK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 145.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.97
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?

The IUPAC name of 2-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 43971593) is 2-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

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

The canonical SMILES for 2-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is O=C(Nc1cccc(-c2ccc3nnc(-c4ccccn4)n3n2)c1)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.

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

The InChIKey is CAQSWMXNJURJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClN7O4/c31-23-12-11-19(17-26(23)38(41)42)28(39)21-8-1-2-9-22(21)30(40)33-20-7-5-6-18(16-20)24-13-14-27-34-35-29(37(27)36-24)25-10-3-4-15-32-25/h1-17H,(H,33,40).

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

2-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 575.97 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 43971593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).