3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide

C26H30ClN5O4 — CID 135859142

About 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide

3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide (PubChem CID 135859142) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide
• PubChem CID: 135859142
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide
• SMILES: O=C(CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O)NCCCN1CCOCC1
• InChI: InChI=1S/C26H30ClN5O4/c27-22-5-2-1-4-20(22)18-36-21-8-6-19(7-9-21)25-29-26(34)23(30-31-25)10-11-24(33)28-12-3-13-32-14-16-35-17-15-32/h1-2,4-9H,3,10-18H2,(H,28,33)(H,29,31,34)
• InChIKey: KIYBRWJCCKRAJG-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide (CID 135859142) is 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide.

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

The canonical SMILES for 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide is O=C(CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O)NCCCN1CCOCC1.

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

The InChIKey is KIYBRWJCCKRAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c27-22-5-2-1-4-20(22)18-36-21-8-6-19(7-9-21)25-29-26(34)23(30-31-25)10-11-24(33)28-12-3-13-32-14-16-35-17-15-32/h1-2,4-9H,3,10-18H2,(H,28,33)(H,29,31,34).

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

3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide has a molecular weight of 512.01 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide is sourced from PubChem (CID 135859142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).