N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C26H31N5O2S — CID 41432707

About N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 41432707) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 41432707
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(C)cccc3C(C)C)nnc12
• InChI: InChI=1S/C26H31N5O2S/c1-5-6-9-15-30-24(33)20-12-7-8-14-21(20)31-25(30)28-29-26(31)34-16-22(32)27-23-18(4)11-10-13-19(23)17(2)3/h7-8,10-14,17H,5-6,9,15-16H2,1-4H3,(H,27,32)
• InChIKey: QYGGGLWITIWUDR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 41432707) is N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(C)cccc3C(C)C)nnc12.

What is the InChIKey of N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The InChIKey is QYGGGLWITIWUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-5-6-9-15-30-24(33)20-12-7-8-14-21(20)31-25(30)28-29-26(31)34-16-22(32)27-23-18(4)11-10-13-19(23)17(2)3/h7-8,10-14,17H,5-6,9,15-16H2,1-4H3,(H,27,32).

What are the key properties of N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 477.63 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 41432707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).