2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

C21H19FN4OS — CID 16876585

About 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 16876585) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 16876585
• Molecular Formula: C21H19FN4OS
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.13
• IUPAC Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
• SMILES: Cc1cc2nnc(SC(C)C(=O)Nc3ccc(F)cc3)n2c2c(C)cccc12
• InChI: InChI=1S/C21H19FN4OS/c1-12-5-4-6-17-13(2)11-18-24-25-21(26(18)19(12)17)28-14(3)20(27)23-16-9-7-15(22)8-10-16/h4-11,14H,1-3H3,(H,23,27)
• InChIKey: LUFVWTFJXPKDGO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (CID 16876585) is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.

What is the SMILES notation for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

The canonical SMILES for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is Cc1cc2nnc(SC(C)C(=O)Nc3ccc(F)cc3)n2c2c(C)cccc12.

What is the InChIKey of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

The InChIKey is LUFVWTFJXPKDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-12-5-4-6-17-13(2)11-18-24-25-21(26(18)19(12)17)28-14(3)20(27)23-16-9-7-15(22)8-10-16/h4-11,14H,1-3H3,(H,23,27).

What are the key properties of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 394.48 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 16876585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).