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

C26H24N6O3S — CID 135584592

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

5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135584592) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135584592
• Molecular Formula: C26H24N6O3S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.16
• IUPAC Name: 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccc2ccccc2c1
• InChI: InChI=1S/C26H24N6O3S/c33-26-23-25(32(30-29-23)16-18-12-13-19-7-4-5-8-20(19)15-18)27-24(28-26)21-9-6-14-31(17-21)36(34,35)22-10-2-1-3-11-22/h1-5,7-8,10-13,15,21H,6,9,14,16-17H2,(H,27,28,33)
• InChIKey: NRIZZCODMRJCLS-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.28
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-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135584592) is 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(C2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccc2ccccc2c1.

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

The InChIKey is NRIZZCODMRJCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c33-26-23-25(32(30-29-23)16-18-12-13-19-7-4-5-8-20(19)15-18)27-24(28-26)21-9-6-14-31(17-21)36(34,35)22-10-2-1-3-11-22/h1-5,7-8,10-13,15,21H,6,9,14,16-17H2,(H,27,28,33).

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

5-[1-(benzenesulfonyl)piperidin-3-yl]-3-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 500.58 g/mol, XLogP of 3.28, 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-(naphthalen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135584592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).