2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide

C₂₀H₁₇ClFN₅O₃S — CID 135969791

About 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide

2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 135969791) has the molecular formula C₂₀H₁₇ClFN₅O₃S and a molecular weight of 461.91 g/mol. Its IUPAC name is 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
• PubChem CID: 135969791
• Molecular Formula: C₂₀H₁₇ClFN₅O₃S
• Molecular Weight: 461.91 g/mol
• Exact Mass: 461.07
• IUPAC Name: 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
• SMILES: CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O
• InChI: InChI=1S/C20H17ClFN5O3S/c1-10-4-3-5-13(17(10)23-11(2)28)18-19(30)25-20(27-26-18)31-9-16(29)24-12-6-7-15(22)14(21)8-12/h3-8H,9H2,1-2H3,(H,23,28)(H,24,29)(H,25,27,30)
• InChIKey: AULRMFIRHLXKBH-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.91
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?

The IUPAC name of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide (CID 135969791) is 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?

The canonical SMILES for 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O.

What is the InChIKey of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?

The InChIKey is AULRMFIRHLXKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3S/c1-10-4-3-5-13(17(10)23-11(2)28)18-19(30)25-20(27-26-18)31-9-16(29)24-12-6-7-15(22)14(21)8-12/h3-8H,9H2,1-2H3,(H,23,28)(H,24,29)(H,25,27,30).

What are the key properties of 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide?

2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 461.91 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 135969791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135969791 — identifiers, structure, computed properties (public domain)

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