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

C18H20ClFN4O2 — CID 135872451

IUPAC3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCC1CCN(C(=O)CCc2nnc(-c3ccc(F)c(Cl)c3)[nH]c2=O)CC1
InChIInChI=1S/C18H20ClFN4O2/c1-11-6-8-24(9-7-11)16(25)5-4-15-18(26)21-17(23-22-15)12-2-3-14(20)13(19)10-12/h2-3,10-11H,4-9H2,1H3,(H,21,23,26)
InChIKeyXYCFOBQZYQZAND-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.82
Rot. Bonds4

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

3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one (PubChem CID 135872451) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
PubChem CID135872451
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCC1CCN(C(=O)CCc2nnc(-c3ccc(F)c(Cl)c3)[nH]c2=O)CC1
InChIInChI=1S/C18H20ClFN4O2/c1-11-6-8-24(9-7-11)16(25)5-4-15-18(26)21-17(23-22-15)12-2-3-14(20)13(19)10-12/h2-3,10-11H,4-9H2,1H3,(H,21,23,26)
InChIKeyXYCFOBQZYQZAND-UHFFFAOYSA-N
XLogP2.82
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-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
3-(3-Fluorophenyl)-6-[3-(4-methylpiperidin-1-YL)-3-oxopropyl]-2,5-dihydro-1,2,4-triazin-5-one
CID 135868930
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
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-methyl-N-propan-2-ylpropanamide
CID 135872456
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-prop-2-ynylpropanamide
CID 135872460
3-(3-chloro-4-fluorophenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 156601811
6-(3-oxo-3-piperidinopropyl)-3-phenyl-1,2,4-triazin-5(2H)-one
CID 135868782
6-[3-(4-Methylpiperidin-1-YL)-3-oxopropyl]-3-phenyl-2,5-dihydro-1,2,4-triazin-5-one
CID 135868784

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one (CID 135872451) is 3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one is CC1CCN(C(=O)CCc2nnc(-c3ccc(F)c(Cl)c3)[nH]c2=O)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The InChIKey is XYCFOBQZYQZAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c1-11-6-8-24(9-7-11)16(25)5-4-15-18(26)21-17(23-22-15)12-2-3-14(20)13(19)10-12/h2-3,10-11H,4-9H2,1H3,(H,21,23,26).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one has a molecular weight of 378.84 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135872451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).