N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

C21H17N5O4S — CID 50785316

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 50785316) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
• PubChem CID: 50785316
• Molecular Formula: C21H17N5O4S
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.10
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
• SMILES: O=C(Cn1nc2ccc(Sc3ccccc3)nn2c1=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17N5O4S/c27-19(22-11-14-6-7-16-17(10-14)30-13-29-16)12-25-21(28)26-18(23-25)8-9-20(24-26)31-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,22,27)
• InChIKey: GSIHHQGKCBYZTC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 50785316) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is O=C(Cn1nc2ccc(Sc3ccccc3)nn2c1=O)NCc1ccc2c(c1)OCO2.

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

The InChIKey is GSIHHQGKCBYZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c27-19(22-11-14-6-7-16-17(10-14)30-13-29-16)12-25-21(28)26-18(23-25)8-9-20(24-26)31-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,22,27).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 435.47 g/mol, XLogP of 2.09, 6 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-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 50785316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).