3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide

C15H16ClFN4O2 — CID 135868944

IUPAC3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C15H16ClFN4O2/c1-3-21(2)13(22)7-6-12-15(23)18-14(20-19-12)9-4-5-11(17)10(16)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,18,20,23)
InChIKeyHEBRYBYIJNPFOF-UHFFFAOYSA-N
MW338.77 g/mol
LogP2.04
Rot. Bonds5

About 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide

3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide (PubChem CID 135868944) has the molecular formula C15H16ClFN4O2 and a molecular weight of 338.77 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide
PubChem CID135868944
Molecular FormulaC15H16ClFN4O2
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Name3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C15H16ClFN4O2/c1-3-21(2)13(22)7-6-12-15(23)18-14(20-19-12)9-4-5-11(17)10(16)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,18,20,23)
InChIKeyHEBRYBYIJNPFOF-UHFFFAOYSA-N
XLogP2.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide 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
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
3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
CID 135872377
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
3-(3-chloro-4-methylphenyl)-6-(3-oxo-3-piperidinopropyl)-1,2,4-triazin-5(2H)-one
CID 135868799
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-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide?
The IUPAC name of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide (CID 135868944) is 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[nH]c1=O.
What is the InChIKey of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide?
The InChIKey is HEBRYBYIJNPFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O2/c1-3-21(2)13(22)7-6-12-15(23)18-14(20-19-12)9-4-5-11(17)10(16)8-9/h4-5,8H,3,6-7H2,1-2H3,(H,18,20,23).
What are the key properties of 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide?
3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide has a molecular weight of 338.77 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 135868944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).