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

C18H16F3N5O3 — CID 3608369

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

6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3608369) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 3608369
• Molecular Formula: C18H16F3N5O3
• Molecular Weight: 407.35 g/mol
• Exact Mass: 407.12
• IUPAC Name: 6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1C2c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H16F3N5O3/c1-17(2)7-11-13(12(27)8-17)14(9-3-5-10(6-4-9)26(28)29)25-16(22-11)23-15(24-25)18(19,20)21/h3-6,14H,7-8H2,1-2H3,(H,22,23,24)
• InChIKey: XPUWWSBENOQRNJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.35
LogP ≤ 5	3.86
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 6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3608369) is 6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-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-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1C2c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is XPUWWSBENOQRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-17(2)7-11-13(12(27)8-17)14(9-3-5-10(6-4-9)26(28)29)25-16(22-11)23-15(24-25)18(19,20)21/h3-6,14H,7-8H2,1-2H3,(H,22,23,24).

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

6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 407.35 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3608369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).