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

C23H20Cl2N6O2 — CID 135477671

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

5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135477671) has the molecular formula C23H20Cl2N6O2 and a molecular weight of 483.36 g/mol. Its IUPAC name is 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 135477671
• Molecular Formula: C23H20Cl2N6O2
• Molecular Weight: 483.36 g/mol
• Exact Mass: 482.10
• IUPAC Name: 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: O=C(c1ccc(Cl)cc1)N1CCCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1
• InChI: InChI=1S/C23H20Cl2N6O2/c24-17-8-6-15(7-9-17)23(33)30-10-2-4-16(13-30)20-26-21-19(22(32)27-20)28-29-31(21)12-14-3-1-5-18(25)11-14/h1,3,5-9,11,16H,2,4,10,12-13H2,(H,26,27,32)
• InChIKey: LIBWRCDLQRPRIZ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.36
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135477671) is 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is O=C(c1ccc(Cl)cc1)N1CCCC(c2nc3c(nnn3Cc3cccc(Cl)c3)c(=O)[nH]2)C1.

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

The InChIKey is LIBWRCDLQRPRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2/c24-17-8-6-15(7-9-17)23(33)30-10-2-4-16(13-30)20-26-21-19(22(32)27-20)28-29-31(21)12-14-3-1-5-18(25)11-14/h1,3,5-9,11,16H,2,4,10,12-13H2,(H,26,27,32).

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

5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 483.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-chlorobenzoyl)piperidin-3-yl]-3-[(3-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135477671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).