4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one

C20H23Cl3N6O — CID 58264428

About 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one

4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one (PubChem CID 58264428) has the molecular formula C20H23Cl3N6O and a molecular weight of 469.80 g/mol. Its IUPAC name is 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one
• PubChem CID: 58264428
• Molecular Formula: C20H23Cl3N6O
• Molecular Weight: 469.80 g/mol
• Exact Mass: 468.10
• IUPAC Name: 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one
• SMILES: Nc1ncc(CCCCCc2cn(CCCC(=O)c3c(Cl)cc(Cl)cc3Cl)nn2)[nH]1
• InChI: InChI=1S/C20H23Cl3N6O/c21-13-9-16(22)19(17(23)10-13)18(30)7-4-8-29-12-15(27-28-29)6-3-1-2-5-14-11-25-20(24)26-14/h9-12H,1-8H2,(H3,24,25,26)
• InChIKey: COEWRLIRTZDBIM-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.80
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one?

The IUPAC name of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one (CID 58264428) is 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one.

What is the SMILES notation for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one?

The canonical SMILES for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one is Nc1ncc(CCCCCc2cn(CCCC(=O)c3c(Cl)cc(Cl)cc3Cl)nn2)[nH]1.

What is the InChIKey of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one?

The InChIKey is COEWRLIRTZDBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl3N6O/c21-13-9-16(22)19(17(23)10-13)18(30)7-4-8-29-12-15(27-28-29)6-3-1-2-5-14-11-25-20(24)26-14/h9-12H,1-8H2,(H3,24,25,26).

What are the key properties of 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one?

4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one has a molecular weight of 469.80 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(2,4,6-trichlorophenyl)butan-1-one is sourced from PubChem (CID 58264428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).