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

C20H17ClN6O3 — CID 20869514

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

2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 20869514) has the molecular formula C20H17ClN6O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 20869514
• Molecular Formula: C20H17ClN6O3
• Molecular Weight: 424.85 g/mol
• Exact Mass: 424.11
• IUPAC Name: 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1
• InChI: InChI=1S/C20H17ClN6O3/c1-30-16-4-2-3-15(9-16)23-17(28)11-26-12-22-19-18(20(26)29)24-25-27(19)10-13-5-7-14(21)8-6-13/h2-9,12H,10-11H2,1H3,(H,23,28)
• InChIKey: LMFOACGBVOVBFD-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.85
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide (CID 20869514) is 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3)c2=O)c1.

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

The InChIKey is LMFOACGBVOVBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O3/c1-30-16-4-2-3-15(9-16)23-17(28)11-26-12-22-19-18(20(26)29)24-25-27(19)10-13-5-7-14(21)8-6-13/h2-9,12H,10-11H2,1H3,(H,23,28).

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

2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 424.85 g/mol, XLogP of 2.34, 6 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]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 20869514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).