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

C23H21N5O5 — CID 135736783

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

9-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135736783) has the molecular formula C23H21N5O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 9-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135736783
• Molecular Formula: C23H21N5O5
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.15
• IUPAC Name: 9-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)ccc1O
• InChI: InChI=1S/C23H21N5O5/c1-2-33-19-12-13(9-10-17(19)29)21-20-16(7-4-8-18(20)30)24-23-25-22(26-27(21)23)14-5-3-6-15(11-14)28(31)32/h3,5-6,9-12,21,29H,2,4,7-8H2,1H3,(H,24,25,26)
• InChIKey: KPHJXRBJVQQILB-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 132.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
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-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135736783) is 9-(3-ethoxy-4-hydroxyphenyl)-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-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)ccc1O.

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

The InChIKey is KPHJXRBJVQQILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O5/c1-2-33-19-12-13(9-10-17(19)29)21-20-16(7-4-8-18(20)30)24-23-25-22(26-27(21)23)14-5-3-6-15(11-14)28(31)32/h3,5-6,9-12,21,29H,2,4,7-8H2,1H3,(H,24,25,26).

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

9-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 447.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-ethoxy-4-hydroxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135736783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).