3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide

C23H23ClN6O3 — CID 20957358

About 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide

3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 20957358) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide
• PubChem CID: 20957358
• Molecular Formula: C23H23ClN6O3
• Molecular Weight: 466.93 g/mol
• Exact Mass: 466.15
• IUPAC Name: 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide
• SMILES: COc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccc(Cl)cc4)nn23)cc1OC
• InChI: InChI=1S/C23H23ClN6O3/c1-32-18-8-7-17(13-19(18)33-2)26-23(31)12-11-22-28-27-21-10-9-20(29-30(21)22)25-14-15-3-5-16(24)6-4-15/h3-10,13H,11-12,14H2,1-2H3,(H,25,29)(H,26,31)
• InChIKey: QQNJAMQQJSNJOH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.93
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide?

The IUPAC name of 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide (CID 20957358) is 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide.

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

The canonical SMILES for 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)CCc2nnc3ccc(NCc4ccc(Cl)cc4)nn23)cc1OC.

What is the InChIKey of 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide?

The InChIKey is QQNJAMQQJSNJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-32-18-8-7-17(13-19(18)33-2)26-23(31)12-11-22-28-27-21-10-9-20(29-30(21)22)25-14-15-3-5-16(24)6-4-15/h3-10,13H,11-12,14H2,1-2H3,(H,25,29)(H,26,31).

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

3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 466.93 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 20957358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).