2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C21H17F3N6OS — CID 41027651

About 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 41027651) has the molecular formula C21H17F3N6OS and a molecular weight of 458.47 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 41027651
• Molecular Formula: C21H17F3N6OS
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.11
• IUPAC Name: 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1ccc(Cn2nnc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)ncnc32)cc1
• InChI: InChI=1S/C21H17F3N6OS/c1-13-5-7-14(8-6-13)10-30-19-18(28-29-30)20(26-12-25-19)32-11-17(31)27-16-4-2-3-15(9-16)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,27,31)
• InChIKey: VWGYVKWYPCSDOW-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 41027651) is 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(Cn2nnc3c(SCC(=O)Nc4cccc(C(F)(F)F)c4)ncnc32)cc1.

What is the InChIKey of 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is VWGYVKWYPCSDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6OS/c1-13-5-7-14(8-6-13)10-30-19-18(28-29-30)20(26-12-25-19)32-11-17(31)27-16-4-2-3-15(9-16)21(22,23)24/h2-9,12H,10-11H2,1H3,(H,27,31).

What are the key properties of 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 458.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 41027651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).