3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one

C18H15F2N3O — CID 154721213

IUPAC3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
SMILESO=c1c(-c2ccccc2)nnc(C(F)F)n1CCc1ccccc1
InChIInChI=1S/C18H15F2N3O/c19-16(20)17-22-21-15(14-9-5-2-6-10-14)18(24)23(17)12-11-13-7-3-1-4-8-13/h1-10,16H,11-12H2
InChIKeyXSDSBSROJWPPAE-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.49
Rot. Bonds5

About 3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one

3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one (PubChem CID 154721213) has the molecular formula C18H15F2N3O and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
PubChem CID154721213
Molecular FormulaC18H15F2N3O
Molecular Weight327.33 g/mol
Exact Mass327.12
IUPAC Name3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
SMILESO=c1c(-c2ccccc2)nnc(C(F)F)n1CCc1ccccc1
InChIInChI=1S/C18H15F2N3O/c19-16(20)17-22-21-15(14-9-5-2-6-10-14)18(24)23(17)12-11-13-7-3-1-4-8-13/h1-10,16H,11-12H2
InChIKeyXSDSBSROJWPPAE-UHFFFAOYSA-N
XLogP3.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The IUPAC name of 3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one (CID 154721213) is 3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one is O=c1c(-c2ccccc2)nnc(C(F)F)n1CCc1ccccc1.
What is the InChIKey of 3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The InChIKey is XSDSBSROJWPPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O/c19-16(20)17-22-21-15(14-9-5-2-6-10-14)18(24)23(17)12-11-13-7-3-1-4-8-13/h1-10,16H,11-12H2.
What are the key properties of 3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one has a molecular weight of 327.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-phenyl-4-(2-phenylethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 154721213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).