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

C24H21N5O5 — CID 135749420

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

9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135749420) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135749420
• Molecular Formula: C24H21N5O5
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.15
• IUPAC Name: 9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-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(-c3cccc([N+](=O)[O-])c3)nn1C2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21N5O5/c1-24(2)10-16-20(17(30)11-24)21(13-6-7-18-19(9-13)34-12-33-18)28-23(25-16)26-22(27-28)14-4-3-5-15(8-14)29(31)32/h3-9,21H,10-12H2,1-2H3,(H,25,26,27)
• InChIKey: YUDQZRCURVXEET-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	4.24
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'}

Frequently Asked Questions

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

The IUPAC name of 9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135749420) is 9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-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(-c3cccc([N+](=O)[O-])c3)nn1C2c1ccc2c(c1)OCO2.

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

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

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

9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 459.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3-benzodioxol-5-yl)-6,6-dimethyl-2-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135749420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).