2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione

C26H18ClN5O3 — CID 3697010

About 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione

2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione (PubChem CID 3697010) has the molecular formula C26H18ClN5O3 and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione
• PubChem CID: 3697010
• Molecular Formula: C26H18ClN5O3
• Molecular Weight: 483.92 g/mol
• Exact Mass: 483.11
• IUPAC Name: 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione
• SMILES: COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)c5ccccc5C4=O)nn32)cc1
• InChI: InChI=1S/C26H18ClN5O3/c1-35-18-12-8-16(9-13-18)22-14-21(15-6-10-17(27)11-7-15)28-25-29-26(30-32(22)25)31-23(33)19-4-2-3-5-20(19)24(31)34/h2-14,22H,1H3,(H,28,29,30)
• InChIKey: NMFBQEVTSLVGBC-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.92
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione (CID 3697010) is 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione is COc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)c5ccccc5C4=O)nn32)cc1.

What is the InChIKey of 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione?

The InChIKey is NMFBQEVTSLVGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O3/c1-35-18-12-8-16(9-13-18)22-14-21(15-6-10-17(27)11-7-15)28-25-29-26(30-32(22)25)31-23(33)19-4-2-3-5-20(19)24(31)34/h2-14,22H,1H3,(H,28,29,30).

What are the key properties of 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione?

2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione has a molecular weight of 483.92 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chlorophenyl)-7-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 3697010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).