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

C25H26N6O3 — CID 135666239

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

2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135666239) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135666239
• Molecular Formula: C25H26N6O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.21
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CN(C)c1ccc(-c2nc3n(n2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N3)cc1
• InChI: InChI=1S/C25H26N6O3/c1-25(2)13-19-21(20(32)14-25)22(15-5-11-18(12-6-15)31(33)34)30-24(26-19)27-23(28-30)16-7-9-17(10-8-16)29(3)4/h5-12,22H,13-14H2,1-4H3,(H,26,27,28)
• InChIKey: RPEMCONPOFERDS-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135666239) is 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CN(C)c1ccc(-c2nc3n(n2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N3)cc1.

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

The InChIKey is RPEMCONPOFERDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-25(2)13-19-21(20(32)14-25)22(15-5-11-18(12-6-15)31(33)34)30-24(26-19)27-23(28-30)16-7-9-17(10-8-16)29(3)4/h5-12,22H,13-14H2,1-4H3,(H,26,27,28).

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

2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 458.52 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135666239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).