Metabolite 2-(4-ethyl-5-oxo-1,2,3,4-tetrazol-1-yl)acetaldehyde
- Name
- 2-(4-ethyl-5-oxo-1,2,3,4-tetrazol-1-yl)acetaldehyde
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 156.145
Monoisotopic: 156.064725514 - Chemical Formula
- C5H8N4O2
- InChI Key
- RWVLUTFSOYZBDA-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H8N4O2/c1-2-8-5(11)9(3-4-10)7-6-8/h4H,2-3H2,1H3
- IUPAC Name
- 2-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)acetaldehyde
- SMILES
- CCN1N=NN(CC=O)C1=O
- Reactions
- Alfentanil 2-(4-ethyl-5-oxo-1,2,3,4-tetrazol-1-yl)acetaldehyde
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 122.323166 predictedDeepCCS 1.0 (2019) [M+H]+ 125.9721 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.561 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 4.78 mg/mL ALOGPS logP 0.04 ALOGPS logP 0.62 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 15.23 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 65.34 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 40.67 m3·mol-1 Chemaxon Polarizability 14.17 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon