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

C20H16F2N4OS2 — CID 35655500

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

N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 35655500) has the molecular formula C20H16F2N4OS2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• PubChem CID: 35655500
• Molecular Formula: C20H16F2N4OS2
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.07
• IUPAC Name: N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• SMILES: Cc1cc2nnc(SCC(=O)Nc3ccc(SC(F)F)cc3)n2c2ccccc12
• InChI: InChI=1S/C20H16F2N4OS2/c1-12-10-17-24-25-20(26(17)16-5-3-2-4-15(12)16)28-11-18(27)23-13-6-8-14(9-7-13)29-19(21)22/h2-10,19H,11H2,1H3,(H,23,27)
• InChIKey: WIYBMYLCRLVYCD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 35655500) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1cc2nnc(SCC(=O)Nc3ccc(SC(F)F)cc3)n2c2ccccc12.

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

The InChIKey is WIYBMYLCRLVYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4OS2/c1-12-10-17-24-25-20(26(17)16-5-3-2-4-15(12)16)28-11-18(27)23-13-6-8-14(9-7-13)29-19(21)22/h2-10,19H,11H2,1H3,(H,23,27).

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

N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 430.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 35655500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).