Metabolite 9-hydroxy-methyltriazolophthalazine
- Name
- 9-hydroxy-methyltriazolophthalazine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 200.201
Monoisotopic: 200.069810894 - Chemical Formula
- C10H8N4O
- InChI Key
- WEZJHQRLSNPTOY-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8N4O/c1-6-12-13-10-9-3-2-8(15)4-7(9)5-11-14(6)10/h2-5,15H,1H3
- IUPAC Name
- 3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-8-ol
- SMILES
- CC1=NN=C2N1N=CC1=CC(O)=CC=C21
- Reactions
- Hydralazine Unnamed hydralazine metabolite
- Unnamed hydralazine metabolite 3-methyl-s-triazolophthalazine
- 3-methyl-s-triazolophthalazine 9-hydroxy-methyltriazolophthalazine
- 3-methyl-s-triazolophthalazine 3-hydroxy-methyltriazolophthalazine
- 3-hydroxy-methyltriazolophthalazine Triazolophthalazine
- Unnamed hydralazine metabolite 3-methyl-s-triazolophthalazine
- Hydralazine Unnamed hydralazine metabolite
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.7842321 predictedDarkChem Lite v0.1.0 [M-H]- 128.09737 predictedDeepCCS 1.0 (2019) [M+H]+ 147.8729321 predictedDarkChem Lite v0.1.0 [M+H]+ 131.23123 predictedDeepCCS 1.0 (2019) [M+Na]+ 148.1495321 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.50761 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 58818985
- Predicted Properties
Property Value Source Water Solubility 0.465 mg/mL ALOGPS logP 0.68 ALOGPS logP 0.5 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 9.38 Chemaxon pKa (Strongest Basic) 1.64 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.31 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 66.86 m3·mol-1 Chemaxon Polarizability 20.05 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