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

C21H19ClN6OS — CID 42248779

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

2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide (PubChem CID 42248779) has the molecular formula C21H19ClN6OS and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
• PubChem CID: 42248779
• Molecular Formula: C21H19ClN6OS
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.10
• IUPAC Name: 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C21H19ClN6OS/c1-13-4-3-5-17(14(13)2)25-18(29)11-30-21-19-20(23-12-24-21)28(27-26-19)10-15-6-8-16(22)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,25,29)
• InChIKey: DBIYCYHDKJGDNJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.94
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide (CID 42248779) is 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)c1C.

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

The InChIKey is DBIYCYHDKJGDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6OS/c1-13-4-3-5-17(14(13)2)25-18(29)11-30-21-19-20(23-12-24-21)28(27-26-19)10-15-6-8-16(22)9-7-15/h3-9,12H,10-11H2,1-2H3,(H,25,29).

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

2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 438.94 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 42248779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).