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

C22H19F3N4OS — CID 21000107

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

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 21000107) has the molecular formula C22H19F3N4OS and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 21000107
• Molecular Formula: C22H19F3N4OS
• Molecular Weight: 444.48 g/mol
• Exact Mass: 444.12
• IUPAC Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
• SMILES: Cc1cc2nnc(SC(C)C(=O)Nc3ccccc3C(F)(F)F)n2c2c(C)cccc12
• InChI: InChI=1S/C22H19F3N4OS/c1-12-7-6-8-15-13(2)11-18-27-28-21(29(18)19(12)15)31-14(3)20(30)26-17-10-5-4-9-16(17)22(23,24)25/h4-11,14H,1-3H3,(H,26,30)
• InChIKey: YEUPUZHQZISQBI-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.48
LogP ≤ 5	5.64
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-[2-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide (CID 21000107) is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide.

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

The canonical SMILES for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide is Cc1cc2nnc(SC(C)C(=O)Nc3ccccc3C(F)(F)F)n2c2c(C)cccc12.

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

The InChIKey is YEUPUZHQZISQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4OS/c1-12-7-6-8-15-13(2)11-18-27-28-21(29(18)19(12)15)31-14(3)20(30)26-17-10-5-4-9-16(17)22(23,24)25/h4-11,14H,1-3H3,(H,26,30).

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

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 444.48 g/mol, XLogP of 5.64, 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-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 21000107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).