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

C18H14ClF2N3O — CID 154721223

IUPAC4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one
SMILESCc1ccc(-c2nnc(C(F)(F)Cl)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H14ClF2N3O/c1-12-7-9-14(10-8-12)15-16(25)24(11-13-5-3-2-4-6-13)17(23-22-15)18(19,20)21/h2-10H,11H2,1H3
InChIKeyXYNFBZSKMCIFNS-UHFFFAOYSA-N
MW361.78 g/mol
LogP3.95
Rot. Bonds4

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

4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one (PubChem CID 154721223) has the molecular formula C18H14ClF2N3O and a molecular weight of 361.78 g/mol. Its IUPAC name is 4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one
PubChem CID154721223
Molecular FormulaC18H14ClF2N3O
Molecular Weight361.78 g/mol
Exact Mass361.08
IUPAC Name4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one
SMILESCc1ccc(-c2nnc(C(F)(F)Cl)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C18H14ClF2N3O/c1-12-7-9-14(10-8-12)15-16(25)24(11-13-5-3-2-4-6-13)17(23-22-15)18(19,20)21/h2-10H,11H2,1H3
InChIKeyXYNFBZSKMCIFNS-UHFFFAOYSA-N
XLogP3.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one?
The IUPAC name of 4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one (CID 154721223) is 4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one?
The canonical SMILES for 4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one is Cc1ccc(-c2nnc(C(F)(F)Cl)n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one?
The InChIKey is XYNFBZSKMCIFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O/c1-12-7-9-14(10-8-12)15-16(25)24(11-13-5-3-2-4-6-13)17(23-22-15)18(19,20)21/h2-10H,11H2,1H3.
What are the key properties of 4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one?
4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one has a molecular weight of 361.78 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[chloro(difluoro)methyl]-6-(4-methylphenyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 154721223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).