3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one

C14H17F3N4O — CID 154663873

IUPAC3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
SMILESCN(C)Cc1ccc(C2=NNC(=O)CN2C)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N4O/c1-20(2)7-10-5-4-9(6-11(10)14(15,16)17)13-19-18-12(22)8-21(13)3/h4-6H,7-8H2,1-3H3,(H,18,22)
InChIKeyILVLOFYYGMBGFH-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.49
Rot. Bonds3

About 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one

3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one (PubChem CID 154663873) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
PubChem CID154663873
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
SMILESCN(C)Cc1ccc(C2=NNC(=O)CN2C)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N4O/c1-20(2)7-10-5-4-9(6-11(10)14(15,16)17)13-19-18-12(22)8-21(13)3/h4-6H,7-8H2,1-3H3,(H,18,22)
InChIKeyILVLOFYYGMBGFH-UHFFFAOYSA-N
XLogP1.49
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one (CID 154663873) is 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one is CN(C)Cc1ccc(C2=NNC(=O)CN2C)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is ILVLOFYYGMBGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c1-20(2)7-10-5-4-9(6-11(10)14(15,16)17)13-19-18-12(22)8-21(13)3/h4-6H,7-8H2,1-3H3,(H,18,22).
What are the key properties of 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 314.31 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 154663873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).