N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide

C25H33N5OS — CID 22422886

About N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide

N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 22422886) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
• PubChem CID: 22422886
• Molecular Formula: C25H33N5OS
• Molecular Weight: 451.64 g/mol
• Exact Mass: 451.24
• IUPAC Name: N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
• SMILES: Cc1cccc(Cc2c(C)nc3nc(SCC(=O)NC4CCCCCCC4)nn3c2C)c1
• InChI: InChI=1S/C25H33N5OS/c1-17-10-9-11-20(14-17)15-22-18(2)26-24-28-25(29-30(24)19(22)3)32-16-23(31)27-21-12-7-5-4-6-8-13-21/h9-11,14,21H,4-8,12-13,15-16H2,1-3H3,(H,27,31)
• InChIKey: CJHJGRKBMYTKJM-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?

The IUPAC name of N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide (CID 22422886) is N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is Cc1cccc(Cc2c(C)nc3nc(SCC(=O)NC4CCCCCCC4)nn3c2C)c1.

What is the InChIKey of N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?

The InChIKey is CJHJGRKBMYTKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-17-10-9-11-20(14-17)15-22-18(2)26-24-28-25(29-30(24)19(22)3)32-16-23(31)27-21-12-7-5-4-6-8-13-21/h9-11,14,21H,4-8,12-13,15-16H2,1-3H3,(H,27,31).

What are the key properties of N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide?

N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 451.64 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclooctyl-2-[[5,7-dimethyl-6-[(3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 22422886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).