N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide

C24H17ClN6O3 — CID 3370097

About N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide

N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide (PubChem CID 3370097) has the molecular formula C24H17ClN6O3 and a molecular weight of 472.89 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide
• PubChem CID: 3370097
• Molecular Formula: C24H17ClN6O3
• Molecular Weight: 472.89 g/mol
• Exact Mass: 472.11
• IUPAC Name: N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide
• SMILES: O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H17ClN6O3/c25-18-10-6-15(7-11-18)20-14-21(16-4-2-1-3-5-16)30-24(26-20)28-23(29-30)27-22(32)17-8-12-19(13-9-17)31(33)34/h1-14,21H,(H2,26,27,28,29,32)
• InChIKey: OFSAYDZMVDYQKP-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 N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide?

The IUPAC name of N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide (CID 3370097) is N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide.

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

The canonical SMILES for N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide is O=C(Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2)c1ccc([N+](=O)[O-])cc1.

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

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

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

N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-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 N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 3370097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).