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

C21H16ClN5O3 — CID 135592117

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

2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135592117) has the molecular formula C21H16ClN5O3 and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135592117
• Molecular Formula: C21H16ClN5O3
• Molecular Weight: 421.84 g/mol
• Exact Mass: 421.09
• IUPAC Name: 2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1C(c1ccccc1[N+](=O)[O-])n1nc(-c3ccccc3Cl)nc1N2
• InChI: InChI=1S/C21H16ClN5O3/c22-14-8-3-1-6-12(14)20-24-21-23-15-9-5-11-17(28)18(15)19(26(21)25-20)13-7-2-4-10-16(13)27(29)30/h1-4,6-8,10,19H,5,9,11H2,(H,23,24,25)
• InChIKey: AESDJRIHJOWIEP-UHFFFAOYSA-N
• XLogP: 4.53
• 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	421.84
LogP ≤ 5	4.53
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 2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135592117) is 2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1C(c1ccccc1[N+](=O)[O-])n1nc(-c3ccccc3Cl)nc1N2.

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

The InChIKey is AESDJRIHJOWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3/c22-14-8-3-1-6-12(14)20-24-21-23-15-9-5-11-17(28)18(15)19(26(21)25-20)13-7-2-4-10-16(13)27(29)30/h1-4,6-8,10,19H,5,9,11H2,(H,23,24,25).

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

2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 421.84 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135592117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).