2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide

C20H17ClN6O2S — CID 42248788

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

2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (PubChem CID 42248788) has the molecular formula C20H17ClN6O2S and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
• PubChem CID: 42248788
• Molecular Formula: C20H17ClN6O2S
• Molecular Weight: 440.92 g/mol
• Exact Mass: 440.08
• IUPAC Name: 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C20H17ClN6O2S/c1-29-16-4-2-3-15(9-16)24-17(28)11-30-20-18-19(22-12-23-20)27(26-25-18)10-13-5-7-14(21)8-6-13/h2-9,12H,10-11H2,1H3,(H,24,28)
• InChIKey: ZCKYOFDNDWWRJN-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.92
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide (CID 42248788) is 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)c1.

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

The InChIKey is ZCKYOFDNDWWRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S/c1-29-16-4-2-3-15(9-16)24-17(28)11-30-20-18-19(22-12-23-20)27(26-25-18)10-13-5-7-14(21)8-6-13/h2-9,12H,10-11H2,1H3,(H,24,28).

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

2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide has a molecular weight of 440.92 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 42248788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).