1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione

C24H22ClN7O2S — CID 4838281

About 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione

1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 4838281) has the molecular formula C24H22ClN7O2S and a molecular weight of 508.01 g/mol. Its IUPAC name is 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
• PubChem CID: 4838281
• Molecular Formula: C24H22ClN7O2S
• Molecular Weight: 508.01 g/mol
• Exact Mass: 507.12
• IUPAC Name: 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione
• SMILES: Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3ccccc3)n1-c1ccc(Cl)cc1)c(=O)n2C
• InChI: InChI=1S/C24H22ClN7O2S/c1-29-15-26-21-19(29)22(33)31(24(34)30(21)2)13-6-14-35-23-28-27-20(16-7-4-3-5-8-16)32(23)18-11-9-17(25)10-12-18/h3-5,7-12,15H,6,13-14H2,1-2H3
• InChIKey: LJSBWURRNNKYTN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 92.53 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.01
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?

The IUPAC name of 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione (CID 4838281) is 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione.

What is the SMILES notation for 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?

The canonical SMILES for 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCSc1nnc(-c3ccccc3)n1-c1ccc(Cl)cc1)c(=O)n2C.

What is the InChIKey of 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?

The InChIKey is LJSBWURRNNKYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O2S/c1-29-15-26-21-19(29)22(33)31(24(34)30(21)2)13-6-14-35-23-28-27-20(16-7-4-3-5-8-16)32(23)18-11-9-17(25)10-12-18/h3-5,7-12,15H,6,13-14H2,1-2H3.

What are the key properties of 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione?

1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 508.01 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 4838281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).