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

C22H19N5O4 — CID 135768993

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

9-(3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135768993) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 9-(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-(3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135768993
• Molecular Formula: C22H19N5O4
• Molecular Weight: 417.43 g/mol
• Exact Mass: 417.14
• IUPAC Name: 9-(3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)c1
• InChI: InChI=1S/C22H19N5O4/c1-31-16-8-3-5-13(12-16)20-19-17(9-4-10-18(19)28)23-22-24-21(25-26(20)22)14-6-2-7-15(11-14)27(29)30/h2-3,5-8,11-12,20H,4,9-10H2,1H3,(H,23,24,25)
• InChIKey: MZVBYEKBFTWLLX-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 9-(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-(3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135768993) is 9-(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-(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-(3-methoxyphenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc(C2C3=C(CCCC3=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)nn32)c1.

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

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

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

9-(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 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 9-(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 135768993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).