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

C19H24ClF2N3O — CID 154721226

IUPAC3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one
SMILESCCCCCCc1nnc(C(F)(F)Cl)n(CCCc2ccccc2)c1=O
InChIInChI=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
InChIKeyYHPXNVMXEHWJHS-UHFFFAOYSA-N
MW383.87 g/mol
LogP4.68
Rot. Bonds10

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 Name3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one
PubChem CID154721226
Molecular FormulaC19H24ClF2N3O
Molecular Weight383.87 g/mol
Exact Mass383.16
IUPAC Name3-[chloro(difluoro)methyl]-6-hexyl-4-(3-phenylpropyl)-1,2,4-triazin-5-one
SMILESCCCCCCc1nnc(C(F)(F)Cl)n(CCCc2ccccc2)c1=O
InChIInChI=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
InChIKeyYHPXNVMXEHWJHS-UHFFFAOYSA-N
XLogP4.68
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).