2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

C20H16ClFN4OS — CID 4195449

About 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 4195449) has the molecular formula C20H16ClFN4OS and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 4195449
• Molecular Formula: C20H16ClFN4OS
• Molecular Weight: 414.89 g/mol
• Exact Mass: 414.07
• IUPAC Name: 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
• SMILES: Cc1cc2nnc(SC(C)C(=O)Nc3ccc(F)cc3)n2c2ccc(Cl)cc12
• InChI: InChI=1S/C20H16ClFN4OS/c1-11-9-18-24-25-20(26(18)17-8-3-13(21)10-16(11)17)28-12(2)19(27)23-15-6-4-14(22)5-7-15/h3-10,12H,1-2H3,(H,23,27)
• InChIKey: BSZUBEFDXOZQKD-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.89
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (CID 4195449) is 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.

What is the SMILES notation for 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

The canonical SMILES for 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is Cc1cc2nnc(SC(C)C(=O)Nc3ccc(F)cc3)n2c2ccc(Cl)cc12.

What is the InChIKey of 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

The InChIKey is BSZUBEFDXOZQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4OS/c1-11-9-18-24-25-20(26(18)17-8-3-13(21)10-16(11)17)28-12(2)19(27)23-15-6-4-14(22)5-7-15/h3-10,12H,1-2H3,(H,23,27).

What are the key properties of 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?

2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 414.89 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 4195449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).