Metabolite 5-{[(2S,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
- Name
- 5-{[(2S,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
- Description
- Not Available
- Structure
Structure for 5-{[(2S,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 294.286
Monoisotopic: 294.112818522 - Chemical Formula
- C13H15FN4O3
- InChI Key
- CDZWBDBZNZTSAL-RYUDHWBXSA-N
- InChI
- InChI=1S/C13H15FN4O3/c14-9-3-1-8(2-4-9)11-12(19)21-6-5-18(11)7-10-15-13(20)17-16-10/h1-4,11-12,19H,5-7H2,(H2,15,16,17,20)/t11-,12-/m0/s1
- IUPAC Name
- 3-{[(2S,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
- SMILES
- [H]N1N=C(N([H])C1=O)C([H])([H])N1C([H])([H])C([H])([H])O[C@]([H])(O)[C@]1([H])C1=C([H])C([H])=C(F)C([H])=C1[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 178.04953 predictedDeepCCS 1.0 (2019) [M+H]+ 179.87444 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.67632 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.806 mg/mL ALOGPS logP 0.41 ALOGPS logP 0.68 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 6.59 Chemaxon pKa (Strongest Basic) 3.57 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 86.19 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 71.2 m3·mol-1 Chemaxon Polarizability 27.46 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon