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

C16H18F3N3O3 — CID 154664010

IUPAC(5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESC[C@@H]1NC(=O)NN=C1c1ccc(OC[C@@H]2CCCO2)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O3/c1-9-14(21-22-15(23)20-9)10-4-5-13(12(7-10)16(17,18)19)25-8-11-3-2-6-24-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H2,20,22,23)/t9-,11-/m0/s1
InChIKeyVIRNCPUCPZDGDP-ONGXEEELSA-N
MW357.33 g/mol
LogP2.67
Rot. Bonds4

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

(5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one (PubChem CID 154664010) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is (5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name(5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
PubChem CID154664010
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name(5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESC[C@@H]1NC(=O)NN=C1c1ccc(OC[C@@H]2CCCO2)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O3/c1-9-14(21-22-15(23)20-9)10-4-5-13(12(7-10)16(17,18)19)25-8-11-3-2-6-24-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H2,20,22,23)/t9-,11-/m0/s1
InChIKeyVIRNCPUCPZDGDP-ONGXEEELSA-N
XLogP2.67
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The IUPAC name of (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) is (5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one.
What is the SMILES notation for (5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The canonical SMILES for (5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one is C[C@@H]1NC(=O)NN=C1c1ccc(OC[C@@H]2CCCO2)c(C(F)(F)F)c1.
What is the InChIKey of (5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The InChIKey is VIRNCPUCPZDGDP-ONGXEEELSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-9-14(21-22-15(23)20-9)10-4-5-13(12(7-10)16(17,18)19)25-8-11-3-2-6-24-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H2,20,22,23)/t9-,11-/m0/s1.
What are the key properties of (5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
(5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one has a molecular weight of 357.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 154664010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).