4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide

C24H17ClN6O3 — CID 4610704

About 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide

4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide (PubChem CID 4610704) has the molecular formula C24H17ClN6O3 and a molecular weight of 472.89 g/mol. Its IUPAC name is 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide
• PubChem CID: 4610704
• Molecular Formula: C24H17ClN6O3
• Molecular Weight: 472.89 g/mol
• Exact Mass: 472.11
• IUPAC Name: 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide
• SMILES: O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H17ClN6O3/c25-18-12-11-17(13-21(18)31(33)34)22(32)27-23-28-24-26-19(15-7-3-1-4-8-15)14-20(30(24)29-23)16-9-5-2-6-10-16/h1-14,20H,(H2,26,27,28,29,32)
• InChIKey: UXEBEPCMWPDVDO-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.89
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
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 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide?

The IUPAC name of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide (CID 4610704) is 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide.

What is the SMILES notation for 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide?

The canonical SMILES for 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide is O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2)c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide?

The InChIKey is UXEBEPCMWPDVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O3/c25-18-12-11-17(13-21(18)31(33)34)22(32)27-23-28-24-26-19(15-7-3-1-4-8-15)14-20(30(24)29-23)16-9-5-2-6-10-16/h1-14,20H,(H2,26,27,28,29,32).

What are the key properties of 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide?

4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide has a molecular weight of 472.89 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 4610704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).