3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one

C₁₉H₂₄ClF₂N₃O — CID 154721226

About 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one

3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one (PubChem CID 154721226) has the molecular formula C₁₉H₂₄ClF₂N₃O and a molecular weight of 383.87 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one.

Molecular Properties

• Compound Name: 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one
• PubChem CID: 154721226
• Molecular Formula: C₁₉H₂₄ClF₂N₃O
• Molecular Weight: 383.87 g/mol
• Exact Mass: 383.16
• IUPAC Name: 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one
• SMILES: CCCCCCc1nnc(C(F)(F)Cl)n(CCCc2ccccc2)c1=O
• InChI: InChI=1S/C19H24ClF2N3O/c1-2-3-4-8-13-16-17(26)25(18(24-23-16)19(20,21)22)14-9-12-15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-14H2,1H3
• InChIKey: YHPXNVMXEHWJHS-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.87
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one?

The IUPAC name of 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one (CID 154721226) is 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one.

What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one?

The canonical SMILES for 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one is CCCCCCc1nnc(C(F)(F)Cl)n(CCCc2ccccc2)c1=O.

What is the InChIKey of 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one?

The InChIKey is YHPXNVMXEHWJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF2N3O/c1-2-3-4-8-13-16-17(26)25(18(24-23-16)19(20,21)22)14-9-12-15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-14H2,1H3.

What are the key properties of 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one?

3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one has a molecular weight of 383.87 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 154721226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154721226 — identifiers, structure, computed properties (public domain)

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