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

C22H20N4O — CID 4907247

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

9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4907247) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 4907247
• Molecular Formula: C22H20N4O
• Molecular Weight: 356.43 g/mol
• Exact Mass: 356.16
• IUPAC Name: 9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3ncnn32)cc1
• InChI: InChI=1S/C22H20N4O/c1-14-7-9-16(10-8-14)21-20-18(25-22-23-13-24-26(21)22)11-17(12-19(20)27)15-5-3-2-4-6-15/h2-10,13,17,21H,11-12H2,1H3,(H,23,24,25)
• InChIKey: QUAKICSHPSUQHK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.43
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4907247) is 9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3ncnn32)cc1.

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

The InChIKey is QUAKICSHPSUQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-14-7-9-16(10-8-14)21-20-18(25-22-23-13-24-26(21)22)11-17(12-19(20)27)15-5-3-2-4-6-15/h2-10,13,17,21H,11-12H2,1H3,(H,23,24,25).

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

9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 356.43 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4907247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).