1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione

C27H21N5O6 — CID 150687400

About 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione

1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 150687400) has the molecular formula C27H21N5O6 and a molecular weight of 511.49 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 150687400
• Molecular Formula: C27H21N5O6
• Molecular Weight: 511.49 g/mol
• Exact Mass: 511.15
• IUPAC Name: 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
• SMILES: Cc1cccc(-n2c(=O)[nH]c(=O)n(-c3ccc(Oc4ccccc4)c(OCC(=O)n4cccn4)c3)c2=O)c1
• InChI: InChI=1S/C27H21N5O6/c1-18-7-5-8-19(15-18)31-25(34)29-26(35)32(27(31)36)20-11-12-22(38-21-9-3-2-4-10-21)23(16-20)37-17-24(33)30-14-6-13-28-30/h2-16H,17H2,1H3,(H,29,34,35)
• InChIKey: JJDNQLAPHDJWFS-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 130.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.49
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione (CID 150687400) is 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione is Cc1cccc(-n2c(=O)[nH]c(=O)n(-c3ccc(Oc4ccccc4)c(OCC(=O)n4cccn4)c3)c2=O)c1.

What is the InChIKey of 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?

The InChIKey is JJDNQLAPHDJWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O6/c1-18-7-5-8-19(15-18)31-25(34)29-26(35)32(27(31)36)20-11-12-22(38-21-9-3-2-4-10-21)23(16-20)37-17-24(33)30-14-6-13-28-30/h2-16H,17H2,1H3,(H,29,34,35).

What are the key properties of 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione?

1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 511.49 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 150687400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).