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

C23H19Cl2N5O3 — CID 135840591

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

9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135840591) has the molecular formula C23H19Cl2N5O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is 9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135840591
• Molecular Formula: C23H19Cl2N5O3
• Molecular Weight: 484.34 g/mol
• Exact Mass: 483.09
• IUPAC Name: 9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-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([N+](=O)[O-])cc3)nn1C2c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H19Cl2N5O3/c1-23(2)10-17-19(18(31)11-23)20(15-8-5-13(24)9-16(15)25)29-22(26-17)27-21(28-29)12-3-6-14(7-4-12)30(32)33/h3-9,20H,10-11H2,1-2H3,(H,26,27,28)
• InChIKey: WPXGMFWZBYBOLV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.34
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135840591) is 9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-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([N+](=O)[O-])cc3)nn1C2c1ccc(Cl)cc1Cl.

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

The InChIKey is WPXGMFWZBYBOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O3/c1-23(2)10-17-19(18(31)11-23)20(15-8-5-13(24)9-16(15)25)29-22(26-17)27-21(28-29)12-3-6-14(7-4-12)30(32)33/h3-9,20H,10-11H2,1-2H3,(H,26,27,28).

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

9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 484.34 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135840591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).