N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide

C25H27N5OS — CID 27827033

About N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide

N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide (PubChem CID 27827033) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide
• PubChem CID: 27827033
• Molecular Formula: C25H27N5OS
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.19
• IUPAC Name: N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide
• SMILES: CSc1nc2nc(C)c(CC(=O)N(CCc3ccccc3)Cc3ccccc3)c(C)n2n1
• InChI: InChI=1S/C25H27N5OS/c1-18-22(19(2)30-24(26-18)27-25(28-30)32-3)16-23(31)29(17-21-12-8-5-9-13-21)15-14-20-10-6-4-7-11-20/h4-13H,14-17H2,1-3H3
• InChIKey: HJKZBMDRKHGNIV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 63.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide?

The IUPAC name of N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide (CID 27827033) is N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide.

What is the SMILES notation for N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide?

The canonical SMILES for N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide is CSc1nc2nc(C)c(CC(=O)N(CCc3ccccc3)Cc3ccccc3)c(C)n2n1.

What is the InChIKey of N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide?

The InChIKey is HJKZBMDRKHGNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c1-18-22(19(2)30-24(26-18)27-25(28-30)32-3)16-23(31)29(17-21-12-8-5-9-13-21)15-14-20-10-6-4-7-11-20/h4-13H,14-17H2,1-3H3.

What are the key properties of N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide?

N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 445.59 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 27827033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).