7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline

C20H17Cl2FN4O — CID 142717793

About 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline

7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 142717793) has the molecular formula C20H17Cl2FN4O and a molecular weight of 419.29 g/mol. Its IUPAC name is 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

• Compound Name: 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
• PubChem CID: 142717793
• Molecular Formula: C20H17Cl2FN4O
• Molecular Weight: 419.29 g/mol
• Exact Mass: 418.08
• IUPAC Name: 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline
• SMILES: Cc1nc2cc(Cl)ccc2n2c(-c3cc(OCCCCF)ccc3Cl)nnc12
• InChI: InChI=1S/C20H17Cl2FN4O/c1-12-19-25-26-20(27(19)18-7-4-13(21)10-17(18)24-12)15-11-14(5-6-16(15)22)28-9-3-2-8-23/h4-7,10-11H,2-3,8-9H2,1H3
• InChIKey: IXMJQURVUKEORV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 52.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.29
LogP ≤ 5	5.69
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 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?

The IUPAC name of 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline (CID 142717793) is 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline.

What is the SMILES notation for 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?

The canonical SMILES for 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nc2cc(Cl)ccc2n2c(-c3cc(OCCCCF)ccc3Cl)nnc12.

What is the InChIKey of 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?

The InChIKey is IXMJQURVUKEORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4O/c1-12-19-25-26-20(27(19)18-7-4-13(21)10-17(18)24-12)15-11-14(5-6-16(15)22)28-9-3-2-8-23/h4-7,10-11H,2-3,8-9H2,1H3.

What are the key properties of 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline?

7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 419.29 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[2-chloro-5-(4-fluorobutoxy)phenyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 142717793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).