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

C21H17N5O3S — CID 16815052

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 16815052) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
• PubChem CID: 16815052
• Molecular Formula: C21H17N5O3S
• Molecular Weight: 419.47 g/mol
• Exact Mass: 419.11
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H17N5O3S/c27-19(22-15-6-7-16-17(12-15)29-11-10-28-16)13-30-20-9-8-18-23-24-21(26(18)25-20)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,27)
• InChIKey: GFVIBNPIJMDJJL-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.47
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 16815052) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)Nc1ccc2c(c1)OCCO2.

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

The InChIKey is GFVIBNPIJMDJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c27-19(22-15-6-7-16-17(12-15)29-11-10-28-16)13-30-20-9-8-18-23-24-21(26(18)25-20)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,27).

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 419.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 16815052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).