4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one

C18H19BrFN7O — CID 42523173

About 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one

4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one (PubChem CID 42523173) has the molecular formula C18H19BrFN7O and a molecular weight of 448.30 g/mol. Its IUPAC name is 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
• PubChem CID: 42523173
• Molecular Formula: C18H19BrFN7O
• Molecular Weight: 448.30 g/mol
• Exact Mass: 447.08
• IUPAC Name: 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one
• SMILES: O=C(CCCBr)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1
• InChI: InChI=1S/C18H19BrFN7O/c19-7-1-2-15(28)25-8-10-26(11-9-25)17-16-18(22-12-21-17)27(24-23-16)14-5-3-13(20)4-6-14/h3-6,12H,1-2,7-11H2
• InChIKey: IVIQLTSWYNQPQF-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.30
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one?

The IUPAC name of 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one (CID 42523173) is 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one is O=C(CCCBr)N1CCN(c2ncnc3c2nnn3-c2ccc(F)cc2)CC1.

What is the InChIKey of 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one?

The InChIKey is IVIQLTSWYNQPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN7O/c19-7-1-2-15(28)25-8-10-26(11-9-25)17-16-18(22-12-21-17)27(24-23-16)14-5-3-13(20)4-6-14/h3-6,12H,1-2,7-11H2.

What are the key properties of 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one?

4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one has a molecular weight of 448.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-[4-[3-(4-fluorophenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 42523173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).