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

C23H21N5O3 — CID 135593077

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

2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135593077) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135593077
• Molecular Formula: C23H21N5O3
• Molecular Weight: 415.45 g/mol
• Exact Mass: 415.16
• IUPAC Name: 2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1ccc(-c2nc3n(n2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N3)cc1C
• InChI: InChI=1S/C23H21N5O3/c1-13-9-10-16(11-14(13)2)22-25-23-24-18-7-4-8-19(29)20(18)21(27(23)26-22)15-5-3-6-17(12-15)28(30)31/h3,5-6,9-12,21H,4,7-8H2,1-2H3,(H,24,25,26)
• InChIKey: QTWRRECTZHUPPS-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.45
LogP ≤ 5	4.49
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 2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135593077) is 2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccc(-c2nc3n(n2)C(c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N3)cc1C.

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

The InChIKey is QTWRRECTZHUPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-13-9-10-16(11-14(13)2)22-25-23-24-18-7-4-8-19(29)20(18)21(27(23)26-22)15-5-3-6-17(12-15)28(30)31/h3,5-6,9-12,21H,4,7-8H2,1-2H3,(H,24,25,26).

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

2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 415.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenyl)-9-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135593077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).