N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide

C19H14N6O3S — CID 7217744

About N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (PubChem CID 7217744) has the molecular formula C19H14N6O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
• PubChem CID: 7217744
• Molecular Formula: C19H14N6O3S
• Molecular Weight: 406.43 g/mol
• Exact Mass: 406.08
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc2ccc(-c3ccncc3)nn12)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H14N6O3S/c26-18(21-13-1-3-15-16(9-13)28-11-27-15)10-29-19-23-22-17-4-2-14(24-25(17)19)12-5-7-20-8-6-12/h1-9H,10-11H2,(H,21,26)
• InChIKey: NGLQEGGAPARNRZ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 103.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.43
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (CID 7217744) is N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc2ccc(-c3ccncc3)nn12)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?

The InChIKey is NGLQEGGAPARNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O3S/c26-18(21-13-1-3-15-16(9-13)28-11-27-15)10-29-19-23-22-17-4-2-14(24-25(17)19)12-5-7-20-8-6-12/h1-9H,10-11H2,(H,21,26).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide has a molecular weight of 406.43 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7217744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).