2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide

C22H25N7OS — CID 37008347

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 37008347) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide
• PubChem CID: 37008347
• Molecular Formula: C22H25N7OS
• Molecular Weight: 435.56 g/mol
• Exact Mass: 435.18
• IUPAC Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide
• SMILES: CCc1ccc(Cn2nccc2NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1
• InChI: InChI=1S/C22H25N7OS/c1-5-16-6-8-17(9-7-16)13-28-19(10-11-23-28)25-20(30)12-18-14(2)24-21-26-22(31-4)27-29(21)15(18)3/h6-11H,5,12-13H2,1-4H3,(H,25,30)
• InChIKey: WYHLIKLJPBUBGB-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 90.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide (CID 37008347) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide.

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

The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide is CCc1ccc(Cn2nccc2NC(=O)Cc2c(C)nc3nc(SC)nn3c2C)cc1.

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

The InChIKey is WYHLIKLJPBUBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-5-16-6-8-17(9-7-16)13-28-19(10-11-23-28)25-20(30)12-18-14(2)24-21-26-22(31-4)27-29(21)15(18)3/h6-11H,5,12-13H2,1-4H3,(H,25,30).

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

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 435.56 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 37008347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).