3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one

C18H21FN4O2 — CID 135868930

IUPAC3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCC1CCN(C(=O)CCc2nnc(-c3cccc(F)c3)[nH]c2=O)CC1
InChIInChI=1S/C18H21FN4O2/c1-12-7-9-23(10-8-12)16(24)6-5-15-18(25)20-17(22-21-15)13-3-2-4-14(19)11-13/h2-4,11-12H,5-10H2,1H3,(H,20,22,25)
InChIKeyQISOBEAAWAMNPX-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.16
Rot. Bonds4

About 3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one

3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one (PubChem CID 135868930) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
PubChem CID135868930
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCC1CCN(C(=O)CCc2nnc(-c3cccc(F)c3)[nH]c2=O)CC1
InChIInChI=1S/C18H21FN4O2/c1-12-7-9-23(10-8-12)16(24)6-5-15-18(25)20-17(22-21-15)13-3-2-4-14(19)11-13/h2-4,11-12H,5-10H2,1H3,(H,20,22,25)
InChIKeyQISOBEAAWAMNPX-UHFFFAOYSA-N
XLogP2.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
N-cyclopropyl-3-[3-(3,4-difluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868900
6-(3-oxo-3-piperidin-1-ylpropyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135868910
6-[3-(4-Methylpiperidin-1-YL)-3-oxopropyl]-3-{[3-(trifluoromethyl)phenyl]methyl}-2,5-dihydro-1,2,4-triazin-5-one
CID 135868914
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-fluorophenyl)-4H-1,2,4-triazin-5-one
CID 135868932
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide
CID 135868944
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one (CID 135868930) is 3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one is CC1CCN(C(=O)CCc2nnc(-c3cccc(F)c3)[nH]c2=O)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The InChIKey is QISOBEAAWAMNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-12-7-9-23(10-8-12)16(24)6-5-15-18(25)20-17(22-21-15)13-3-2-4-14(19)11-13/h2-4,11-12H,5-10H2,1H3,(H,20,22,25).
What are the key properties of 3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one has a molecular weight of 344.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135868930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).