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

C17H22F3N3O2 — CID 154663984

IUPAC(5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESC[C@@H]1NC(=O)NN=C1c1ccc(OCCC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O2/c1-10-14(22-23-15(24)21-10)11-5-6-13(12(9-11)17(18,19)20)25-8-7-16(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H2,21,23,24)/t10-/m0/s1
InChIKeyIXDKMSITGIQRFN-JTQLQIEISA-N
MW357.38 g/mol
LogP3.93
Rot. Bonds4

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

(5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one (PubChem CID 154663984) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is (5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name(5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one
PubChem CID154663984
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name(5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESC[C@@H]1NC(=O)NN=C1c1ccc(OCCC(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O2/c1-10-14(22-23-15(24)21-10)11-5-6-13(12(9-11)17(18,19)20)25-8-7-16(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H2,21,23,24)/t10-/m0/s1
InChIKeyIXDKMSITGIQRFN-JTQLQIEISA-N
XLogP3.93
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 154663990
(6S)-5-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663829
5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 155044356
6-[4-[(2,5-dihydroxypyrrol-1-yl)methylamino]phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 54383499
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
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
2-[5-[4-(4-propoxybutoxy)-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]ethanol
CID 143622051
2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
CID 66225523
3-[4-octoxy-3-(trifluoromethyl)phenyl]-5-[(3R)-piperidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 154660648
2-[5-[3-(trifluoromethyl)-4-[5-[2-(trifluoromethyl)phenoxy]pentoxy]phenyl]-1,3,4-thiadiazol-2-yl]ethanol
CID 143621975
4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467987

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
The IUPAC name of (5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one (CID 154663984) is (5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one.
What is the SMILES notation for (5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
The canonical SMILES for (5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one is C[C@@H]1NC(=O)NN=C1c1ccc(OCCC(C)(C)C)c(C(F)(F)F)c1.
What is the InChIKey of (5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
The InChIKey is IXDKMSITGIQRFN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-10-14(22-23-15(24)21-10)11-5-6-13(12(9-11)17(18,19)20)25-8-7-16(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H2,21,23,24)/t10-/m0/s1.
What are the key properties of (5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one?
(5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one has a molecular weight of 357.38 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 154663984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).