3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one

C18H21ClN4O2 — CID 135868799

IUPAC3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
SMILESCc1ccc(-c2nnc(CCC(=O)N3CCCCC3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H21ClN4O2/c1-12-5-6-13(11-14(12)19)17-20-18(25)15(21-22-17)7-8-16(24)23-9-3-2-4-10-23/h5-6,11H,2-4,7-10H2,1H3,(H,20,22,25)
InChIKeyVWUCTDSJKXNOQW-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.74
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one

3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one (PubChem CID 135868799) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
PubChem CID135868799
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
SMILESCc1ccc(-c2nnc(CCC(=O)N3CCCCC3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H21ClN4O2/c1-12-5-6-13(11-14(12)19)17-20-18(25)15(21-22-17)7-8-16(24)23-9-3-2-4-10-23/h5-6,11H,2-4,7-10H2,1H3,(H,20,22,25)
InChIKeyVWUCTDSJKXNOQW-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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
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
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-(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
3-(3-chloro-4-methylphenyl)-6-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868802

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one (CID 135868799) is 3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one is Cc1ccc(-c2nnc(CCC(=O)N3CCCCC3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
The InChIKey is VWUCTDSJKXNOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12-5-6-13(11-14(12)19)17-20-18(25)15(21-22-17)7-8-16(24)23-9-3-2-4-10-23/h5-6,11H,2-4,7-10H2,1H3,(H,20,22,25).
What are the key properties of 3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one has a molecular weight of 360.85 g/mol, XLogP of 2.74, 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-methylphenyl)-6-(3-oxo-3-piperidin-1-ylpropyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135868799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).