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

C24H23N5O5 — CID 135553700

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

9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135553700) has the molecular formula C24H23N5O5 and a molecular weight of 461.48 g/mol. Its IUPAC name is 9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135553700
• Molecular Formula: C24H23N5O5
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.17
• IUPAC Name: 9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)cc1OC
• InChI: InChI=1S/C24H23N5O5/c1-3-34-19-11-10-14(13-20(19)33-2)22-21-17(8-5-9-18(21)30)25-24-26-23(27-28(22)24)15-6-4-7-16(12-15)29(31)32/h4,6-7,10-13,22H,3,5,8-9H2,1-2H3,(H,25,26,27)
• InChIKey: WFEGNSLSQFEUCZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135553700) is 9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)cc1OC.

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

The InChIKey is WFEGNSLSQFEUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O5/c1-3-34-19-11-10-14(13-20(19)33-2)22-21-17(8-5-9-18(21)30)25-24-26-23(27-28(22)24)15-6-4-7-16(12-15)29(31)32/h4,6-7,10-13,22H,3,5,8-9H2,1-2H3,(H,25,26,27).

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

9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 461.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-ethoxy-3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135553700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).