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

C23H20Cl2N4O2 — CID 135720901

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

9-(2,3-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135720901) has the molecular formula C23H20Cl2N4O2 and a molecular weight of 455.35 g/mol. Its IUPAC name is 9-(2,3-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(2,3-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135720901
• Molecular Formula: C23H20Cl2N4O2
• Molecular Weight: 455.35 g/mol
• Exact Mass: 454.10
• IUPAC Name: 9-(2,3-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccc(O)cc3)nn1C2c1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H20Cl2N4O2/c1-23(2)10-16-18(17(31)11-23)20(14-4-3-5-15(24)19(14)25)29-22(26-16)27-21(28-29)12-6-8-13(30)9-7-12/h3-9,20,30H,10-11H2,1-2H3,(H,26,27,28)
• InChIKey: UTANDBFBFRYJGB-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.35
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-(2,3-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135720901) is 9-(2,3-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(2,3-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccc(O)cc3)nn1C2c1cccc(Cl)c1Cl.

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

The InChIKey is UTANDBFBFRYJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2/c1-23(2)10-16-18(17(31)11-23)20(14-4-3-5-15(24)19(14)25)29-22(26-16)27-21(28-29)12-6-8-13(30)9-7-12/h3-9,20,30H,10-11H2,1-2H3,(H,26,27,28).

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

9-(2,3-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 455.35 g/mol, XLogP of 5.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,3-dichlorophenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135720901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).