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

C24H26N6O3S — CID 135399300

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

5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135399300) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135399300
• Molecular Formula: C24H26N6O3S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.18
• IUPAC Name: 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)c1
• InChI: InChI=1S/C24H26N6O3S/c1-16-10-11-17(2)19(13-16)15-30-23-21(27-28-30)24(31)26-22(25-23)18-7-6-12-29(14-18)34(32,33)20-8-4-3-5-9-20/h3-5,8-11,13,18H,6-7,12,14-15H2,1-2H3,(H,25,26,31)
• InChIKey: SXZHHLCYIYUHCX-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135399300) is 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(S(=O)(=O)c5ccccc5)C4)nc32)c1.

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

The InChIKey is SXZHHLCYIYUHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-16-10-11-17(2)19(13-16)15-30-23-21(27-28-30)24(31)26-22(25-23)18-7-6-12-29(14-18)34(32,33)20-8-4-3-5-9-20/h3-5,8-11,13,18H,6-7,12,14-15H2,1-2H3,(H,25,26,31).

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

5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 478.58 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135399300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).