Metabolite triazolopyridinone epoxide
- Name
- triazolopyridinone epoxide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 387.863
Monoisotopic: 387.14620268 - Chemical Formula
- C19H22ClN5O2
- InChI Key
- QFERKVDPWYTEPE-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H22ClN5O2/c20-14-3-1-4-15(13-14)23-11-9-22(10-12-23)6-2-7-25-19(26)24-8-5-16-17(27-16)18(24)21-25/h1,3-5,8,13,16-17H,2,6-7,9-12H2
- IUPAC Name
- 9-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-oxa-7,9,10-triazatricyclo[5.3.0.0^{2,4}]deca-1(10),5-dien-8-one
- SMILES
- ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C4OC4C=CN3C2=O)CC1
- Reactions
- Trazodone triazolopyridinone epoxide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.9244668 predictedDarkChem Lite v0.1.0 [M-H]- 182.54935 predictedDeepCCS 1.0 (2019) [M+H]+ 200.0177668 predictedDarkChem Lite v0.1.0 [M+H]+ 184.90735 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.4368668 predictedDarkChem Lite v0.1.0 [M+Na]+ 191.86964 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061059
- ChemSpider
- 35031839
- Predicted Properties
Property Value Source Water Solubility 0.57 mg/mL ALOGPS logP 1.94 ALOGPS logP 2.36 Chemaxon logS -2.8 ALOGPS pKa (Strongest Basic) 7.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 54.92 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 103.98 m3·mol-1 Chemaxon Polarizability 41.03 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon