5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C24H24N6O2 — CID 135546719

About 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135546719) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135546719
• Molecular Formula: C24H24N6O2
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.20
• IUPAC Name: 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccccc1Cn1nnc2c(=O)[nH]c(C3CCN(C(=O)c4ccccc4)CC3)nc21
• InChI: InChI=1S/C24H24N6O2/c1-16-7-5-6-10-19(16)15-30-22-20(27-28-30)23(31)26-21(25-22)17-11-13-29(14-12-17)24(32)18-8-3-2-4-9-18/h2-10,17H,11-15H2,1H3,(H,25,26,31)
• InChIKey: QAMZCLRKJAQYJZ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135546719) is 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1Cn1nnc2c(=O)[nH]c(C3CCN(C(=O)c4ccccc4)CC3)nc21.

What is the InChIKey of 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is QAMZCLRKJAQYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-16-7-5-6-10-19(16)15-30-22-20(27-28-30)23(31)26-21(25-22)17-11-13-29(14-12-17)24(32)18-8-3-2-4-9-18/h2-10,17H,11-15H2,1H3,(H,25,26,31).

What are the key properties of 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 428.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135546719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).