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

C20H16Cl2N6O2S — CID 2119663

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

N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 2119663) has the molecular formula C20H16Cl2N6O2S and a molecular weight of 475.36 g/mol. Its IUPAC name is N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 2119663
• Molecular Formula: C20H16Cl2N6O2S
• Molecular Weight: 475.36 g/mol
• Exact Mass: 474.04
• IUPAC Name: N-(3,5-dichloro-4-methyl-2-pyridinyl)-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)Nc3ncc(Cl)c(C)c3Cl)nnc12
• InChI: InChI=1S/C20H16Cl2N6O2S/c1-3-8-27-18(30)12-6-4-5-7-14(12)28-19(27)25-26-20(28)31-10-15(29)24-17-16(22)11(2)13(21)9-23-17/h3-7,9H,1,8,10H2,2H3,(H,23,24,29)
• InChIKey: WWBXTKSXRWAUSA-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 94.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.36
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 2119663) is N-(3,5-dichloro-4-methyl-2-pyridinyl)-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-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-(3,5-dichloro-4-methyl-2-pyridinyl)-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)Nc3ncc(Cl)c(C)c3Cl)nnc12.

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

The InChIKey is WWBXTKSXRWAUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N6O2S/c1-3-8-27-18(30)12-6-4-5-7-14(12)28-19(27)25-26-20(28)31-10-15(29)24-17-16(22)11(2)13(21)9-23-17/h3-7,9H,1,8,10H2,2H3,(H,23,24,29).

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

N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 475.36 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichloro-4-methyl-2-pyridinyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2119663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).