3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one

C16H19F3N4O2 — CID 154663938

IUPAC3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
SMILESCN1CC(=O)NN=C1c1ccc(N2CC[C@](C)(O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N4O2/c1-15(25)5-6-23(9-15)12-4-3-10(7-11(12)16(17,18)19)14-21-20-13(24)8-22(14)2/h3-4,7,25H,5-6,8-9H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyYXWDSHRRNUQUSJ-HNNXBMFYSA-N
MW356.35 g/mol
LogP1.39
Rot. Bonds2

About 3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one

3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one (PubChem CID 154663938) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
PubChem CID154663938
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
SMILESCN1CC(=O)NN=C1c1ccc(N2CC[C@](C)(O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N4O2/c1-15(25)5-6-23(9-15)12-4-3-10(7-11(12)16(17,18)19)14-21-20-13(24)8-22(14)2/h3-4,7,25H,5-6,8-9H2,1-2H3,(H,20,24)/t15-/m0/s1
InChIKeyYXWDSHRRNUQUSJ-HNNXBMFYSA-N
XLogP1.39
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663846
2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664194
(3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 155026012
3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663873
3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 137473741
3-[4-(5-chloro-2-pyridinyl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663951
5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154664266
5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 155044230
(6S)-5-[4-(3,3-difluoroazetidin-1-yl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463002
3-[4-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 137465193
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4,4-dimethylpiperidine
CID 107082943
3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 110187666

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one (CID 154663938) is 3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one is CN1CC(=O)NN=C1c1ccc(N2CC[C@](C)(O)C2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
The InChIKey is YXWDSHRRNUQUSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-15(25)5-6-23(9-15)12-4-3-10(7-11(12)16(17,18)19)14-21-20-13(24)8-22(14)2/h3-4,7,25H,5-6,8-9H2,1-2H3,(H,20,24)/t15-/m0/s1.
What are the key properties of 3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one?
3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one has a molecular weight of 356.35 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 154663938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).