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

C25H18Cl2N4O — CID 135719495

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

9-(2,3-dichlorophenyl)-2-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135719495) has the molecular formula C25H18Cl2N4O and a molecular weight of 461.35 g/mol. Its IUPAC name is 9-(2,3-dichlorophenyl)-2-naphthalen-1-yl-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-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135719495
• Molecular Formula: C25H18Cl2N4O
• Molecular Weight: 461.35 g/mol
• Exact Mass: 460.09
• IUPAC Name: 9-(2,3-dichlorophenyl)-2-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1cccc(Cl)c1Cl)n1nc(-c3cccc4ccccc34)nc1N2
• InChI: InChI=1S/C25H18Cl2N4O/c26-18-11-4-10-17(22(18)27)23-21-19(12-5-13-20(21)32)28-25-29-24(30-31(23)25)16-9-3-7-14-6-1-2-8-15(14)16/h1-4,6-11,23H,5,12-13H2,(H,28,29,30)
• InChIKey: VMSOTAJPSGGSNV-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.35
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(2,3-dichlorophenyl)-2-naphthalen-1-yl-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-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135719495) is 9-(2,3-dichlorophenyl)-2-naphthalen-1-yl-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-naphthalen-1-yl-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-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccc(Cl)c1Cl)n1nc(-c3cccc4ccccc34)nc1N2.

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

The InChIKey is VMSOTAJPSGGSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O/c26-18-11-4-10-17(22(18)27)23-21-19(12-5-13-20(21)32)28-25-29-24(30-31(23)25)16-9-3-7-14-6-1-2-8-15(14)16/h1-4,6-11,23H,5,12-13H2,(H,28,29,30).

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

9-(2,3-dichlorophenyl)-2-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 461.35 g/mol, XLogP of 6.43, 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-naphthalen-1-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135719495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).