5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

C21H20N6O3 — CID 74770053

About 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione

5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (PubChem CID 74770053) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

Molecular Properties

• Compound Name: 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
• PubChem CID: 74770053
• Molecular Formula: C21H20N6O3
• Molecular Weight: 404.43 g/mol
• Exact Mass: 404.16
• IUPAC Name: 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
• SMILES: COc1ccc(-c2nnc3n2C2C(C(=O)NC(=O)N2C)N3Cc2ccccc2)cc1
• InChI: InChI=1S/C21H20N6O3/c1-25-19-16(18(28)22-21(25)29)26(12-13-6-4-3-5-7-13)20-24-23-17(27(19)20)14-8-10-15(30-2)11-9-14/h3-11,16,19H,12H2,1-2H3,(H,22,28,29)
• InChIKey: DJDMVSFHIIFLJO-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.43
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?

The IUPAC name of 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione (CID 74770053) is 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione.

What is the SMILES notation for 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?

The canonical SMILES for 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is COc1ccc(-c2nnc3n2C2C(C(=O)NC(=O)N2C)N3Cc2ccccc2)cc1.

What is the InChIKey of 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?

The InChIKey is DJDMVSFHIIFLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-25-19-16(18(28)22-21(25)29)26(12-13-6-4-3-5-7-13)20-24-23-17(27(19)20)14-8-10-15(30-2)11-9-14/h3-11,16,19H,12H2,1-2H3,(H,22,28,29).

What are the key properties of 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione?

5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione has a molecular weight of 404.43 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione is sourced from PubChem (CID 74770053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).