1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H24ClN5O2S — CID 39808421

About 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 39808421) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 39808421
• Molecular Formula: C25H24ClN5O2S
• Molecular Weight: 494.02 g/mol
• Exact Mass: 493.13
• IUPAC Name: 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCOCCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4c(C)c3Cl)nnc12
• InChI: InChI=1S/C25H24ClN5O2S/c1-3-33-14-8-13-30-23(32)18-10-5-7-12-21(18)31-24(30)28-29-25(31)34-15-20-22(26)16(2)17-9-4-6-11-19(17)27-20/h4-7,9-12H,3,8,13-15H2,1-2H3
• InChIKey: YGTSPHYHUFUXDX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 74.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.02
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 39808421) is 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOCCCn1c(=O)c2ccccc2n2c(SCc3nc4ccccc4c(C)c3Cl)nnc12.

What is the InChIKey of 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is YGTSPHYHUFUXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c1-3-33-14-8-13-30-23(32)18-10-5-7-12-21(18)31-24(30)28-29-25(31)34-15-20-22(26)16(2)17-9-4-6-11-19(17)27-20/h4-7,9-12H,3,8,13-15H2,1-2H3.

What are the key properties of 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 494.02 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-methylquinolin-2-yl)methylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 39808421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).