3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one

C24H25ClN4O3 — CID 135859074

About 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one

3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one (PubChem CID 135859074) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

• Compound Name: 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
• PubChem CID: 135859074
• Molecular Formula: C24H25ClN4O3
• Molecular Weight: 452.94 g/mol
• Exact Mass: 452.16
• IUPAC Name: 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
• SMILES: O=C(CCc1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)[nH]c1=O)N1CCCCC1
• InChI: InChI=1S/C24H25ClN4O3/c25-19-6-4-5-17(15-19)16-32-20-9-7-18(8-10-20)23-26-24(31)21(27-28-23)11-12-22(30)29-13-2-1-3-14-29/h4-10,15H,1-3,11-14,16H2,(H,26,28,31)
• InChIKey: HMHZLTNQJGSHDH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.94
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?

The IUPAC name of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one (CID 135859074) is 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one.

What is the SMILES notation for 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?

The canonical SMILES for 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(-c2ccc(OCc3cccc(Cl)c3)cc2)[nH]c1=O)N1CCCCC1.

What is the InChIKey of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?

The InChIKey is HMHZLTNQJGSHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c25-19-6-4-5-17(15-19)16-32-20-9-7-18(8-10-20)23-26-24(31)21(27-28-23)11-12-22(30)29-13-2-1-3-14-29/h4-10,15H,1-3,11-14,16H2,(H,26,28,31).

What are the key properties of 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?

3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one has a molecular weight of 452.94 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3-chlorophenyl)methoxy]phenyl]-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135859074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).