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

C16H13F3N4O — CID 154663990

IUPAC(5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESC[C@@H]1NC(=O)NN=C1c1ccc(-c2ccncc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O/c1-9-14(22-23-15(24)21-9)11-2-3-12(10-4-6-20-7-5-10)13(8-11)16(17,18)19/h2-9H,1H3,(H2,21,23,24)/t9-/m0/s1
InChIKeyRWKQWLACXNUNCZ-VIFPVBQESA-N
MW334.30 g/mol
LogP3.17
Rot. Bonds2

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

(5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one (PubChem CID 154663990) has the molecular formula C16H13F3N4O and a molecular weight of 334.30 g/mol. Its IUPAC name is (5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name(5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
PubChem CID154663990
Molecular FormulaC16H13F3N4O
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name(5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESC[C@@H]1NC(=O)NN=C1c1ccc(-c2ccncc2)c(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O/c1-9-14(22-23-15(24)21-9)11-2-3-12(10-4-6-20-7-5-10)13(8-11)16(17,18)19/h2-9H,1H3,(H2,21,23,24)/t9-/m0/s1
InChIKeyRWKQWLACXNUNCZ-VIFPVBQESA-N
XLogP3.17
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 154663984
(5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 154664010
3-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 154663848
(1S,6R)-5-[4-[4-fluoro-2-(trifluoromethyl)phenyl]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 162617324
N-[2-chloro-4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]acetamide
CID 13386052
5-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)-3-propan-2-yl-1,3-benzothiazol-2-one
CID 23326472
5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 155044228
5-[4-[4-(methylamino)phenyl]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462992
5-pyridin-4-yl-7-(trifluoromethyl)-1H-indole-2,3-dione
CID 154705267
2-hydroxy-N-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]propanamide
CID 13469415
formic acid;2-(trifluoromethyl)bicyclo[2.2.0]hexa-1,3,5-triene
CID 174724121
6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 154663985

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The IUPAC name of (5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one (CID 154663990) is (5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one.
What is the SMILES notation for (5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The canonical SMILES for (5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one is C[C@@H]1NC(=O)NN=C1c1ccc(-c2ccncc2)c(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The InChIKey is RWKQWLACXNUNCZ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H13F3N4O/c1-9-14(22-23-15(24)21-9)11-2-3-12(10-4-6-20-7-5-10)13(8-11)16(17,18)19/h2-9H,1H3,(H2,21,23,24)/t9-/m0/s1.
What are the key properties of (5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
(5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one has a molecular weight of 334.30 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 154663990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).