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

C18H21ClN4O2 — CID 135872309

IUPAC3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCC1CCN(C(=O)CCc2nnc(-c3ccc(Cl)cc3)[nH]c2=O)CC1
InChIInChI=1S/C18H21ClN4O2/c1-12-8-10-23(11-9-12)16(24)7-6-15-18(25)20-17(22-21-15)13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3,(H,20,22,25)
InChIKeyMSLWRRVTLQUYNR-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.68
Rot. Bonds4

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

3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one (PubChem CID 135872309) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
PubChem CID135872309
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
SMILESCC1CCN(C(=O)CCc2nnc(-c3ccc(Cl)cc3)[nH]c2=O)CC1
InChIInChI=1S/C18H21ClN4O2/c1-12-8-10-23(11-9-12)16(24)7-6-15-18(25)20-17(22-21-15)13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3,(H,20,22,25)
InChIKeyMSLWRRVTLQUYNR-UHFFFAOYSA-N
XLogP2.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)-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-Chlorophenyl)-6-methyl-1,2,4-triazin-5-ol
CID 135472873
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-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazin-5-one
CID 135872209
3-(3-chloro-4-fluorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135872451
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-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-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one (CID 135872309) is 3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one is CC1CCN(C(=O)CCc2nnc(-c3ccc(Cl)cc3)[nH]c2=O)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
The InChIKey is MSLWRRVTLQUYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12-8-10-23(11-9-12)16(24)7-6-15-18(25)20-17(22-21-15)13-2-4-14(19)5-3-13/h2-5,12H,6-11H2,1H3,(H,20,22,25).
What are the key properties of 3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one?
3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one has a molecular weight of 360.85 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135872309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).