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

C22H18ClF3N4OS — CID 46304167

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

N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46304167) has the molecular formula C22H18ClF3N4OS and a molecular weight of 478.93 g/mol. Its IUPAC name is N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 46304167
• Molecular Formula: C22H18ClF3N4OS
• Molecular Weight: 478.93 g/mol
• Exact Mass: 478.08
• IUPAC Name: N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: Cc1cc2nnc(SCCC(=O)Nc3cc(Cl)ccc3C(F)(F)F)n2c2c(C)cccc12
• InChI: InChI=1S/C22H18ClF3N4OS/c1-12-4-3-5-15-13(2)10-18-28-29-21(30(18)20(12)15)32-9-8-19(31)27-17-11-14(23)6-7-16(17)22(24,25)26/h3-7,10-11H,8-9H2,1-2H3,(H,27,31)
• InChIKey: IDCYNJAMMSDNJM-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.93
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46304167) is N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

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

The canonical SMILES for N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is Cc1cc2nnc(SCCC(=O)Nc3cc(Cl)ccc3C(F)(F)F)n2c2c(C)cccc12.

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

The InChIKey is IDCYNJAMMSDNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4OS/c1-12-4-3-5-15-13(2)10-18-28-29-21(30(18)20(12)15)32-9-8-19(31)27-17-11-14(23)6-7-16(17)22(24,25)26/h3-7,10-11H,8-9H2,1-2H3,(H,27,31).

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

N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 478.93 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-(trifluoromethyl)phenyl]-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46304167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).