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

C22H17F2N3O — CID 154721214

IUPAC3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one
SMILESO=c1c(-c2ccc3ccccc3c2)nnc(C(F)F)n1CCc1ccccc1
InChIInChI=1S/C22H17F2N3O/c23-20(24)21-26-25-19(18-11-10-16-8-4-5-9-17(16)14-18)22(28)27(21)13-12-15-6-2-1-3-7-15/h1-11,14,20H,12-13H2
InChIKeyNLFCJBOGGCATAZ-UHFFFAOYSA-N
MW377.39 g/mol
LogP4.64
Rot. Bonds5

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

3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one (PubChem CID 154721214) has the molecular formula C22H17F2N3O and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one
PubChem CID154721214
Molecular FormulaC22H17F2N3O
Molecular Weight377.39 g/mol
Exact Mass377.13
IUPAC Name3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one
SMILESO=c1c(-c2ccc3ccccc3c2)nnc(C(F)F)n1CCc1ccccc1
InChIInChI=1S/C22H17F2N3O/c23-20(24)21-26-25-19(18-11-10-16-8-4-5-9-17(16)14-18)22(28)27(21)13-12-15-6-2-1-3-7-15/h1-11,14,20H,12-13H2
InChIKeyNLFCJBOGGCATAZ-UHFFFAOYSA-N
XLogP4.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The IUPAC name of 3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one (CID 154721214) is 3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The canonical SMILES for 3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one is O=c1c(-c2ccc3ccccc3c2)nnc(C(F)F)n1CCc1ccccc1.
What is the InChIKey of 3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
The InChIKey is NLFCJBOGGCATAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O/c23-20(24)21-26-25-19(18-11-10-16-8-4-5-9-17(16)14-18)22(28)27(21)13-12-15-6-2-1-3-7-15/h1-11,14,20H,12-13H2.
What are the key properties of 3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one?
3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one has a molecular weight of 377.39 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-naphthalen-2-yl-4-(2-phenylethyl)-1,2,4-triazin-5-one is sourced from PubChem (CID 154721214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).