N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C22H19F2N5O2S — CID 112775929

About N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 112775929) has the molecular formula C22H19F2N5O2S and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 112775929
• Molecular Formula: C22H19F2N5O2S
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.12
• IUPAC Name: N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(C)c3ccc(F)cc3F)nnc12
• InChI: InChI=1S/C22H19F2N5O2S/c1-3-10-28-20(31)16-6-4-5-7-18(16)29-21(28)26-27-22(29)32-12-19(30)25-13(2)15-9-8-14(23)11-17(15)24/h3-9,11,13H,1,10,12H2,2H3,(H,25,30)
• InChIKey: SWYOTHWFJQSCGF-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 112775929) is N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(C)c3ccc(F)cc3F)nnc12.

What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The InChIKey is SWYOTHWFJQSCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2S/c1-3-10-28-20(31)16-6-4-5-7-18(16)29-21(28)26-27-22(29)32-12-19(30)25-13(2)15-9-8-14(23)11-17(15)24/h3-9,11,13H,1,10,12H2,2H3,(H,25,30).

What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 455.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,4-difluorophenyl)ethyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 112775929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).