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

C30H27N5O5 — CID 135548903

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

9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135548903) has the molecular formula C30H27N5O5 and a molecular weight of 537.58 g/mol. Its IUPAC name is 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-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-phenylmethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135548903
• Molecular Formula: C30H27N5O5
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.20
• IUPAC Name: 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)nn32)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H27N5O5/c1-2-39-26-17-21(13-16-25(26)40-18-19-7-4-3-5-8-19)28-27-23(9-6-10-24(27)36)31-30-32-29(33-34(28)30)20-11-14-22(15-12-20)35(37)38/h3-5,7-8,11-17,28H,2,6,9-10,18H2,1H3,(H,31,32,33)
• InChIKey: OUKUGLWITSVVTJ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	5.85
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-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-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-phenylmethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135548903) is 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-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-phenylmethoxyphenyl)-2-(4-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-phenylmethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(-c4ccc([N+](=O)[O-])cc4)nn32)ccc1OCc1ccccc1.

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

The InChIKey is OUKUGLWITSVVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O5/c1-2-39-26-17-21(13-16-25(26)40-18-19-7-4-3-5-8-19)28-27-23(9-6-10-24(27)36)31-30-32-29(33-34(28)30)20-11-14-22(15-12-20)35(37)38/h3-5,7-8,11-17,28H,2,6,9-10,18H2,1H3,(H,31,32,33).

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

9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 537.58 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-ethoxy-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135548903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).