(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide

C20H15Cl3N4OS — CID 2390189

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

(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 2390189) has the molecular formula C20H15Cl3N4OS and a molecular weight of 465.79 g/mol. Its IUPAC name is (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
• PubChem CID: 2390189
• Molecular Formula: C20H15Cl3N4OS
• Molecular Weight: 465.79 g/mol
• Exact Mass: 464.00
• IUPAC Name: (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
• SMILES: Cc1cc2nnc(S[C@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2c2ccccc12
• InChI: InChI=1S/C20H15Cl3N4OS/c1-10-7-18-25-26-20(27(18)17-6-4-3-5-12(10)17)29-11(2)19(28)24-16-9-14(22)13(21)8-15(16)23/h3-9,11H,1-2H3,(H,24,28)/t11-/m1/s1
• InChIKey: WRSFHZANBQTXTA-LLVKDONJSA-N
• XLogP: 6.27
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.79
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide (CID 2390189) is (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide.

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

The canonical SMILES for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide is Cc1cc2nnc(S[C@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2c2ccccc12.

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

The InChIKey is WRSFHZANBQTXTA-LLVKDONJSA-N. The full InChI is InChI=1S/C20H15Cl3N4OS/c1-10-7-18-25-26-20(27(18)17-6-4-3-5-12(10)17)29-11(2)19(28)24-16-9-14(22)13(21)8-15(16)23/h3-9,11H,1-2H3,(H,24,28)/t11-/m1/s1.

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

(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 465.79 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 2390189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).