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

C21H15Cl2N5O3 — CID 135551315

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

9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135551315) has the molecular formula C21H15Cl2N5O3 and a molecular weight of 456.29 g/mol. Its IUPAC name is 9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135551315
• Molecular Formula: C21H15Cl2N5O3
• Molecular Weight: 456.29 g/mol
• Exact Mass: 455.06
• IUPAC Name: 9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1nc(-c3ccc([N+](=O)[O-])cc3)nc1N2
• InChI: InChI=1S/C21H15Cl2N5O3/c22-12-6-9-14(15(23)10-12)19-18-16(2-1-3-17(18)29)24-21-25-20(26-27(19)21)11-4-7-13(8-5-11)28(30)31/h4-10,19H,1-3H2,(H,24,25,26)
• InChIKey: CNYANCZZMRXLBO-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.29
LogP ≤ 5	5.18
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-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135551315) is 9-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1nc(-c3ccc([N+](=O)[O-])cc3)nc1N2.

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

The InChIKey is CNYANCZZMRXLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O3/c22-12-6-9-14(15(23)10-12)19-18-16(2-1-3-17(18)29)24-21-25-20(26-27(19)21)11-4-7-13(8-5-11)28(30)31/h4-10,19H,1-3H2,(H,24,25,26).

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

9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 456.29 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,4-dichlorophenyl)-2-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135551315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).