N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

C22H19N5O4S — CID 51364865

About N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (PubChem CID 51364865) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
• PubChem CID: 51364865
• Molecular Formula: C22H19N5O4S
• Molecular Weight: 449.49 g/mol
• Exact Mass: 449.12
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
• SMILES: Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)nc23)c(C)c1
• InChI: InChI=1S/C22H19N5O4S/c1-13-3-6-18(14(2)9-13)32-21-20-25-27(22(29)26(20)8-7-23-21)11-19(28)24-15-4-5-16-17(10-15)31-12-30-16/h3-10H,11-12H2,1-2H3,(H,24,28)
• InChIKey: MXOUYWWZWPSDDA-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.49
LogP ≤ 5	3.03
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-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (CID 51364865) is N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)nc23)c(C)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?

The InChIKey is MXOUYWWZWPSDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-13-3-6-18(14(2)9-13)32-21-20-25-27(22(29)26(20)8-7-23-21)11-19(28)24-15-4-5-16-17(10-15)31-12-30-16/h3-10H,11-12H2,1-2H3,(H,24,28).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide has a molecular weight of 449.49 g/mol, XLogP of 3.03, 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-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is sourced from PubChem (CID 51364865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).