[3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate

C24H21N5O5 — CID 3282655

About [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate

[3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate (PubChem CID 3282655) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate.

Molecular Properties

• Compound Name: [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate
• PubChem CID: 3282655
• Molecular Formula: C24H21N5O5
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.15
• IUPAC Name: [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
• InChI: InChI=1S/C24H21N5O5/c1-24(2)11-18-20(19(30)12-24)21(28-23(27-18)25-13-26-28)15-4-3-5-17(10-15)34-22(31)14-6-8-16(9-7-14)29(32)33/h3-10,13,21H,11-12H2,1-2H3,(H,25,26,27)
• InChIKey: FMBJJWBGKPFSFP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 129.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate?

The IUPAC name of [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate (CID 3282655) is [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate.

What is the SMILES notation for [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate?

The canonical SMILES for [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate is CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1.

What is the InChIKey of [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate?

The InChIKey is FMBJJWBGKPFSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-24(2)11-18-20(19(30)12-24)21(28-23(27-18)25-13-26-28)15-4-3-5-17(10-15)34-22(31)14-6-8-16(9-7-14)29(32)33/h3-10,13,21H,11-12H2,1-2H3,(H,25,26,27).

What are the key properties of [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate?

[3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate has a molecular weight of 459.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate is sourced from PubChem (CID 3282655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).