2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H23FN4O — CID 135609158

About 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135609158) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135609158
• Molecular Formula: C24H23FN4O
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.19
• IUPAC Name: 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC(C)c1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4ccccc4F)nn32)cc1
• InChI: InChI=1S/C24H23FN4O/c1-14(2)15-10-12-16(13-11-15)22-21-19(8-5-9-20(21)30)26-24-27-23(28-29(22)24)17-6-3-4-7-18(17)25/h3-4,6-7,10-14,22H,5,8-9H2,1-2H3,(H,26,27,28)
• InChIKey: JYZWVUSKJSQZCX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135609158) is 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)c1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4ccccc4F)nn32)cc1.

What is the InChIKey of 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is JYZWVUSKJSQZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-14(2)15-10-12-16(13-11-15)22-21-19(8-5-9-20(21)30)26-24-27-23(28-29(22)24)17-6-3-4-7-18(17)25/h3-4,6-7,10-14,22H,5,8-9H2,1-2H3,(H,26,27,28).

What are the key properties of 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 402.47 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluorophenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135609158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).