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

C22H19N5O4 — CID 135575486

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

2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135575486) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135575486
• Molecular Formula: C22H19N5O4
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.14
• IUPAC Name: 2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1ccccc1-c1nc2n(n1)C(c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2
• InChI: InChI=1S/C22H19N5O4/c1-31-18-12-5-3-8-14(18)21-24-22-23-15-9-6-11-17(28)19(15)20(26(22)25-21)13-7-2-4-10-16(13)27(29)30/h2-5,7-8,10,12,20H,6,9,11H2,1H3,(H,23,24,25)
• InChIKey: DGOJTPZNRPVEIF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.43
LogP ≤ 5	3.88
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-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135575486) is 2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccccc1-c1nc2n(n1)C(c1ccccc1[N+](=O)[O-])C1=C(CCCC1=O)N2.

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

The InChIKey is DGOJTPZNRPVEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-31-18-12-5-3-8-14(18)21-24-22-23-15-9-6-11-17(28)19(15)20(26(22)25-21)13-7-2-4-10-16(13)27(29)30/h2-5,7-8,10,12,20H,6,9,11H2,1H3,(H,23,24,25).

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

2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 417.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135575486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).