6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one

C19H21F3N4O2 — CID 135868910

IUPAC6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCCCC1
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)14-6-4-5-13(11-14)12-16-23-18(28)15(24-25-16)7-8-17(27)26-9-2-1-3-10-26/h4-6,11H,1-3,7-10,12H2,(H,23,25,28)
InChIKeyWJPHGWSWQGOXMY-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.72
Rot. Bonds5

About 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one

6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135868910) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
PubChem CID135868910
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCCCC1
InChIInChI=1S/C19H21F3N4O2/c20-19(21,22)14-6-4-5-13(11-14)12-16-23-18(28)15(24-25-16)7-8-17(27)26-9-2-1-3-10-26/h4-6,11H,1-3,7-10,12H2,(H,23,25,28)
InChIKeyWJPHGWSWQGOXMY-UHFFFAOYSA-N
XLogP2.72
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

3-(4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135859485
3-(3-Fluorophenyl)-6-[3-oxo-3-(piperidin-1-YL)propyl]-2,5-dihydro-1,2,4-triazin-5-one
CID 135859637
N-cyclohexyl-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
CID 135868765
6-[3-(4-Methylpiperidin-1-YL)-3-oxopropyl]-3-{[3-(trifluoromethyl)phenyl]methyl}-2,5-dihydro-1,2,4-triazin-5-one
CID 135868914
3-(3-Fluorophenyl)-6-[3-(4-methylpiperidin-1-YL)-3-oxopropyl]-2,5-dihydro-1,2,4-triazin-5-one
CID 135868930
3-(3-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135868951
6-(3-oxo-3-piperidin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135872208
6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135872209
N-methyl-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-propan-2-ylpropanamide
CID 135872214
N-methyl-3-[5-oxo-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]-N-propan-2-ylpropanamide
CID 135872323
N-cyclopentyl-3-[5-oxo-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-6-yl]propanamide
CID 156601809
3-(Difluoromethyl)-6-hexyl-4-(2-phenylethyl)-1,2,4-triazin-5-one
CID 154721217

Frequently Asked Questions

What is the IUPAC name of 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one (CID 135868910) is 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)N1CCCCC1.
What is the InChIKey of 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is WJPHGWSWQGOXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c20-19(21,22)14-6-4-5-13(11-14)12-16-23-18(28)15(24-25-16)7-8-17(27)26-9-2-1-3-10-26/h4-6,11H,1-3,7-10,12H2,(H,23,25,28).
What are the key properties of 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one?
6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 394.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135868910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).