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

C20H16N6O2S — CID 2408907

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

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (PubChem CID 2408907) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
• PubChem CID: 2408907
• Molecular Formula: C20H16N6O2S
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.11
• IUPAC Name: 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
• SMILES: Cc1cc2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2c2ccccc12
• InChI: InChI=1S/C20H16N6O2S/c1-11-8-17-24-25-20(26(17)16-5-3-2-4-13(11)16)29-10-18(27)21-12-6-7-14-15(9-12)23-19(28)22-14/h2-9H,10H2,1H3,(H,21,27)(H2,22,23,28)
• InChIKey: MOMRJQBJZPJYFI-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 107.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (CID 2408907) is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.

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

The canonical SMILES for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is Cc1cc2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2c2ccccc12.

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

The InChIKey is MOMRJQBJZPJYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-11-8-17-24-25-20(26(17)16-5-3-2-4-13(11)16)29-10-18(27)21-12-6-7-14-15(9-12)23-19(28)22-14/h2-9H,10H2,1H3,(H,21,27)(H2,22,23,28).

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

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide has a molecular weight of 404.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 2408907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).