3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one

C16H16F2N4O2 — CID 135872377

IUPAC3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccc(F)c(F)c2)[nH]c1=O)N1CCCC1
InChIInChI=1S/C16H16F2N4O2/c17-11-4-3-10(9-12(11)18)15-19-16(24)13(20-21-15)5-6-14(23)22-7-1-2-8-22/h3-4,9H,1-2,5-8H2,(H,19,21,24)
InChIKeyMCQMMQWSUJRRTP-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.67
Rot. Bonds4

About 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one

3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one (PubChem CID 135872377) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
PubChem CID135872377
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one
SMILESO=C(CCc1nnc(-c2ccc(F)c(F)c2)[nH]c1=O)N1CCCC1
InChIInChI=1S/C16H16F2N4O2/c17-11-4-3-10(9-12(11)18)15-19-16(24)13(20-21-15)5-6-14(23)22-7-1-2-8-22/h3-4,9H,1-2,5-8H2,(H,19,21,24)
InChIKeyMCQMMQWSUJRRTP-UHFFFAOYSA-N
XLogP1.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-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
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
3-(3-Fluorophenyl)-6-[3-(4-methylpiperidin-1-YL)-3-oxopropyl]-2,5-dihydro-1,2,4-triazin-5-one
CID 135868930
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
N-cyclohexyl-3-[3-(2-fluorophenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135872238

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one (CID 135872377) is 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one is O=C(CCc1nnc(-c2ccc(F)c(F)c2)[nH]c1=O)N1CCCC1.
What is the InChIKey of 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
The InChIKey is MCQMMQWSUJRRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O2/c17-11-4-3-10(9-12(11)18)15-19-16(24)13(20-21-15)5-6-14(23)22-7-1-2-8-22/h3-4,9H,1-2,5-8H2,(H,19,21,24).
What are the key properties of 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one?
3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one has a molecular weight of 334.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-6-(3-oxo-3-pyrrolidin-1-ylpropyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135872377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).