N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C20H17BrN4OS — CID 2390501

About N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 2390501) has the molecular formula C20H17BrN4OS and a molecular weight of 441.35 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• PubChem CID: 2390501
• Molecular Formula: C20H17BrN4OS
• Molecular Weight: 441.35 g/mol
• Exact Mass: 440.03
• IUPAC Name: N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• SMILES: Cc1cc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)ccc1Br
• InChI: InChI=1S/C20H17BrN4OS/c1-12-10-18-23-24-20(25(18)17-6-4-3-5-15(12)17)27-11-19(26)22-14-7-8-16(21)13(2)9-14/h3-10H,11H2,1-2H3,(H,22,26)
• InChIKey: XSNMYBFBYKQHPG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.35
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 2390501) is N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)ccc1Br.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The InChIKey is XSNMYBFBYKQHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4OS/c1-12-10-18-23-24-20(25(18)17-6-4-3-5-15(12)17)27-11-19(26)22-14-7-8-16(21)13(2)9-14/h3-10H,11H2,1-2H3,(H,22,26).

What are the key properties of N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 441.35 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2390501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).