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

C21H16FN5O3 — CID 135799665

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

9-(3-fluorophenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135799665) has the molecular formula C21H16FN5O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is 9-(3-fluorophenyl)-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-fluorophenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135799665
• Molecular Formula: C21H16FN5O3
• Molecular Weight: 405.39 g/mol
• Exact Mass: 405.12
• IUPAC Name: 9-(3-fluorophenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1cccc(F)c1)n1nc(-c3cccc([N+](=O)[O-])c3)nc1N2
• InChI: InChI=1S/C21H16FN5O3/c22-14-6-1-4-12(10-14)19-18-16(8-3-9-17(18)28)23-21-24-20(25-26(19)21)13-5-2-7-15(11-13)27(29)30/h1-2,4-7,10-11,19H,3,8-9H2,(H,23,24,25)
• InChIKey: KAECVRURVZQJRK-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.39
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-fluorophenyl)-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-fluorophenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135799665) is 9-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1cccc(F)c1)n1nc(-c3cccc([N+](=O)[O-])c3)nc1N2.

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

The InChIKey is KAECVRURVZQJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3/c22-14-6-1-4-12(10-14)19-18-16(8-3-9-17(18)28)23-21-24-20(25-26(19)21)13-5-2-7-15(11-13)27(29)30/h1-2,4-7,10-11,19H,3,8-9H2,(H,23,24,25).

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

9-(3-fluorophenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 405.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-fluorophenyl)-2-(3-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135799665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).