2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide

C22H21ClN6O2 — CID 45030145

About 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 45030145) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 45030145
• Molecular Formula: C22H21ClN6O2
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.14
• IUPAC Name: 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1
• InChI: InChI=1S/C22H21ClN6O2/c1-14(2)16-5-9-18(10-6-16)25-19(30)12-28-13-24-21-20(22(28)31)26-27-29(21)11-15-3-7-17(23)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,30)
• InChIKey: YTJGOMMYFVRVRF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 45030145) is 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)cc1.

What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is YTJGOMMYFVRVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-14(2)16-5-9-18(10-6-16)25-19(30)12-28-13-24-21-20(22(28)31)26-27-29(21)11-15-3-7-17(23)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H,25,30).

What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 436.90 g/mol, XLogP of 3.45, 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]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 45030145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).