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

C22H20N6O3 — CID 135671702

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

6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135671702) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135671702
• Molecular Formula: C22H20N6O3
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.16
• IUPAC Name: 6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccncc3)nn1C2c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H20N6O3/c1-22(2)11-16-18(17(29)12-22)19(14-4-3-5-15(10-14)28(30)31)27-21(24-16)25-20(26-27)13-6-8-23-9-7-13/h3-10,19H,11-12H2,1-2H3,(H,24,25,26)
• InChIKey: PNMBVQFQQPQMJN-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	3.91
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 6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135671702) is 6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccncc3)nn1C2c1cccc([N+](=O)[O-])c1.

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

The InChIKey is PNMBVQFQQPQMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-22(2)11-16-18(17(29)12-22)19(14-4-3-5-15(10-14)28(30)31)27-21(24-16)25-20(26-27)13-6-8-23-9-7-13/h3-10,19H,11-12H2,1-2H3,(H,24,25,26).

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

6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 416.44 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-9-(3-nitrophenyl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135671702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).