3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

C21H22N6O3 — CID 20957119

About 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide

3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 20957119) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• PubChem CID: 20957119
• Molecular Formula: C21H22N6O3
• Molecular Weight: 406.45 g/mol
• Exact Mass: 406.18
• IUPAC Name: 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• SMILES: COc1ccc(CNC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1
• InChI: InChI=1S/C21H22N6O3/c1-29-16-6-4-15(5-7-16)13-23-21(28)11-10-20-25-24-19-9-8-18(26-27(19)20)22-14-17-3-2-12-30-17/h2-9,12H,10-11,13-14H2,1H3,(H,22,26)(H,23,28)
• InChIKey: CITFESACMYNUOB-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 106.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.45
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?

The IUPAC name of 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide (CID 20957119) is 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1.

What is the InChIKey of 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?

The InChIKey is CITFESACMYNUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-29-16-6-4-15(5-7-16)13-23-21(28)11-10-20-25-24-19-9-8-18(26-27(19)20)22-14-17-3-2-12-30-17/h2-9,12H,10-11,13-14H2,1H3,(H,22,26)(H,23,28).

What are the key properties of 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide?

3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 406.45 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 20957119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).