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

C22H21ClN6O — CID 20957347

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

3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide (PubChem CID 20957347) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide
• PubChem CID: 20957347
• Molecular Formula: C22H21ClN6O
• Molecular Weight: 420.90 g/mol
• Exact Mass: 420.15
• IUPAC Name: 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide
• SMILES: Cc1ccccc1NC(=O)CCc1nnc2ccc(NCc3ccc(Cl)cc3)nn12
• InChI: InChI=1S/C22H21ClN6O/c1-15-4-2-3-5-18(15)25-22(30)13-12-21-27-26-20-11-10-19(28-29(20)21)24-14-16-6-8-17(23)9-7-16/h2-11H,12-14H2,1H3,(H,24,28)(H,25,30)
• InChIKey: XIQLHRNPBGCYMZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 84.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.90
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-methylphenyl)propanamide?

The IUPAC name of 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide (CID 20957347) is 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide.

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

The canonical SMILES for 3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCc1nnc2ccc(NCc3ccc(Cl)cc3)nn12.

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

The InChIKey is XIQLHRNPBGCYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-15-4-2-3-5-18(15)25-22(30)13-12-21-27-26-20-11-10-19(28-29(20)21)24-14-16-6-8-17(23)9-7-16/h2-11H,12-14H2,1H3,(H,24,28)(H,25,30).

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

3-[6-[(4-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 420.90 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-methylphenyl)propanamide is sourced from PubChem (CID 20957347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).