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

C21H20N4OS — CID 2613154

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

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 2613154) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
• PubChem CID: 2613154
• Molecular Formula: C21H20N4OS
• Molecular Weight: 376.49 g/mol
• Exact Mass: 376.14
• IUPAC Name: 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
• SMILES: Cc1cc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2c2ccccc12
• InChI: InChI=1S/C21H20N4OS/c1-14-12-19-23-24-21(25(19)18-11-7-6-10-17(14)18)27-13-20(26)22-15(2)16-8-4-3-5-9-16/h3-12,15H,13H2,1-2H3,(H,22,26)/t15-/m0/s1
• InChIKey: CNCFUHNOOKZWIM-HNNXBMFYSA-N
• XLogP: 4.16
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.49
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide (CID 2613154) is 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide.

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

The canonical SMILES for 2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide is Cc1cc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2c2ccccc12.

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

The InChIKey is CNCFUHNOOKZWIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-14-12-19-23-24-21(25(19)18-11-7-6-10-17(14)18)27-13-20(26)22-15(2)16-8-4-3-5-9-16/h3-12,15H,13H2,1-2H3,(H,22,26)/t15-/m0/s1.

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

2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 376.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 2613154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).