N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide

C21H19N5O2S — CID 7531235

About N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide

N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (PubChem CID 7531235) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
• PubChem CID: 7531235
• Molecular Formula: C21H19N5O2S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.13
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
• SMILES: COc1ccccc1CNC(=O)CSc1nnc2ccc(-c3ccccc3)nn12
• InChI: InChI=1S/C21H19N5O2S/c1-28-18-10-6-5-9-16(18)13-22-20(27)14-29-21-24-23-19-12-11-17(25-26(19)21)15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,22,27)
• InChIKey: SYALJHGDPUUPOS-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (CID 7531235) is N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is COc1ccccc1CNC(=O)CSc1nnc2ccc(-c3ccccc3)nn12.

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

The InChIKey is SYALJHGDPUUPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-28-18-10-6-5-9-16(18)13-22-20(27)14-29-21-24-23-19-12-11-17(25-26(19)21)15-7-3-2-4-8-15/h2-12H,13-14H2,1H3,(H,22,27).

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

N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7531235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).