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

C22H19Cl2N5O2S — CID 55347718

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

N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 55347718) has the molecular formula C22H19Cl2N5O2S and a molecular weight of 488.40 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 55347718
• Molecular Formula: C22H19Cl2N5O2S
• Molecular Weight: 488.40 g/mol
• Exact Mass: 487.06
• IUPAC Name: N-[(2,3-dichlorophenyl)methyl]-N-methyl-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)N(C)Cc3cccc(Cl)c3Cl)nnc12
• InChI: InChI=1S/C22H19Cl2N5O2S/c1-3-11-28-20(31)15-8-4-5-10-17(15)29-21(28)25-26-22(29)32-13-18(30)27(2)12-14-7-6-9-16(23)19(14)24/h3-10H,1,11-13H2,2H3
• InChIKey: OAHPUYQRXKKCKB-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 72.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.40
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
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-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 55347718) is N-[(2,3-dichlorophenyl)methyl]-N-methyl-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-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-[(2,3-dichlorophenyl)methyl]-N-methyl-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)N(C)Cc3cccc(Cl)c3Cl)nnc12.

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

The InChIKey is OAHPUYQRXKKCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O2S/c1-3-11-28-20(31)15-8-4-5-10-17(15)29-21(28)25-26-22(29)32-13-18(30)27(2)12-14-7-6-9-16(23)19(14)24/h3-10H,1,11-13H2,2H3.

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

N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 488.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 55347718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).