1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline

C20H18ClN3OS — CID 21000054

About 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline

1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 21000054) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
• PubChem CID: 21000054
• Molecular Formula: C20H18ClN3OS
• Molecular Weight: 383.90 g/mol
• Exact Mass: 383.09
• IUPAC Name: 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline
• SMILES: Cc1cc2nnc(SCCOc3ccc(Cl)cc3)n2c2c(C)cccc12
• InChI: InChI=1S/C20H18ClN3OS/c1-13-4-3-5-17-14(2)12-18-22-23-20(24(18)19(13)17)26-11-10-25-16-8-6-15(21)7-9-16/h3-9,12H,10-11H2,1-2H3
• InChIKey: UJMVNDQHDOGLNV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 39.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.90
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline?

The IUPAC name of 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline (CID 21000054) is 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline.

What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline?

The canonical SMILES for 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline is Cc1cc2nnc(SCCOc3ccc(Cl)cc3)n2c2c(C)cccc12.

What is the InChIKey of 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline?

The InChIKey is UJMVNDQHDOGLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-13-4-3-5-17-14(2)12-18-22-23-20(24(18)19(13)17)26-11-10-25-16-8-6-15(21)7-9-16/h3-9,12H,10-11H2,1-2H3.

What are the key properties of 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline?

1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 383.90 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenoxy)ethylsulfanyl]-5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 21000054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).