Metabolite 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde
- Name
- 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- EA5SX368WV
- CAS number
- Not Available
- Weight
- Average: 437.3512
Monoisotopic: 437.12257626 - Chemical Formula
- C20H18F7NO2
- InChI Key
- AFBDSAJOMZYQAI-CNOZUTPLSA-N
- InChI
- InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17+,18-/m1/s1
- IUPAC Name
- (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
- SMILES
- [H]N1C([H])([H])C([H])([H])O[C@]([H])(O[C@@]([H])(C2=C([H])C(=C([H])C(=C2[H])C(F)(F)F)C(F)(F)F)C([H])([H])[H])[C@]1([H])C1=C([H])C([H])=C(F)C([H])=C1[H]
- Reactions
- Aprepitant (2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine and 5-oxo-1,4-dihydro-1,2,4-triazole-3-carbaldehyde
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 185.3006804 predictedDarkChem Lite v0.1.0 [M-H]- 185.3006804 predictedDarkChem Lite v0.1.0 [M-H]- 189.93633 predictedDeepCCS 1.0 (2019) [M-H]- 189.93633 predictedDeepCCS 1.0 (2019) [M+H]+ 185.1208804 predictedDarkChem Lite v0.1.0 [M+H]+ 185.1208804 predictedDarkChem Lite v0.1.0 [M+H]+ 192.3319 predictedDeepCCS 1.0 (2019) [M+H]+ 192.3319 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.9481804 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.9481804 predictedDarkChem Lite v0.1.0 [M+Na]+ 198.24443 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.24443 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0101 mg/mL ALOGPS logP 4.11 ALOGPS logP 5.69 Chemaxon logS -4.6 ALOGPS pKa (Strongest Basic) 6.67 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 30.49 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 95.03 m3·mol-1 Chemaxon Polarizability 36.2 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon