9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H14Cl4N4O — CID 135824904

About 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135824904) has the molecular formula C21H14Cl4N4O and a molecular weight of 480.18 g/mol. Its IUPAC name is 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135824904
• Molecular Formula: C21H14Cl4N4O
• Molecular Weight: 480.18 g/mol
• Exact Mass: 477.99
• IUPAC Name: 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1cccc(Cl)c1Cl)n1nc(-c3ccc(Cl)cc3Cl)nc1N2
• InChI: InChI=1S/C21H14Cl4N4O/c22-10-7-8-11(14(24)9-10)20-27-21-26-15-5-2-6-16(30)17(15)19(29(21)28-20)12-3-1-4-13(23)18(12)25/h1,3-4,7-9,19H,2,5-6H2,(H,26,27,28)
• InChIKey: SNXDBHCABHSIAZ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.18
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135824904) is 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccc(Cl)c1Cl)n1nc(-c3ccc(Cl)cc3Cl)nc1N2.

What is the InChIKey of 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is SNXDBHCABHSIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl4N4O/c22-10-7-8-11(14(24)9-10)20-27-21-26-15-5-2-6-16(30)17(15)19(29(21)28-20)12-3-1-4-13(23)18(12)25/h1,3-4,7-9,19H,2,5-6H2,(H,26,27,28).

What are the key properties of 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 480.18 g/mol, XLogP of 6.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,3-dichlorophenyl)-2-(2,4-dichlorophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135824904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).