[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone

C24H18ClN5O3 — CID 41002598

About [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone

[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone (PubChem CID 41002598) has the molecular formula C24H18ClN5O3 and a molecular weight of 459.89 g/mol. Its IUPAC name is [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
• PubChem CID: 41002598
• Molecular Formula: C24H18ClN5O3
• Molecular Weight: 459.89 g/mol
• Exact Mass: 459.11
• IUPAC Name: [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@H]1c1ccccc1
• InChI: InChI=1S/C24H18ClN5O3/c25-20-12-5-4-11-19(20)22-14-21(16-7-2-1-3-8-16)28(24-26-15-27-29(22)24)23(31)17-9-6-10-18(13-17)30(32)33/h1-13,15,21-22H,14H2/t21-,22-/m0/s1
• InChIKey: FZYWEMXLWQDXTE-VXKWHMMOSA-N
• XLogP: 5.22
• TPSA: 94.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.89
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone?

The IUPAC name of [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone (CID 41002598) is [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone.

What is the SMILES notation for [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone?

The canonical SMILES for [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1c2ncnn2[C@H](c2ccccc2Cl)C[C@H]1c1ccccc1.

What is the InChIKey of [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone?

The InChIKey is FZYWEMXLWQDXTE-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H18ClN5O3/c25-20-12-5-4-11-19(20)22-14-21(16-7-2-1-3-8-16)28(24-26-15-27-29(22)24)23(31)17-9-6-10-18(13-17)30(32)33/h1-13,15,21-22H,14H2/t21-,22-/m0/s1.

What are the key properties of [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone?

[(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone has a molecular weight of 459.89 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7S)-7-(2-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 41002598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).