Metabolite 3-hydroxy-methyltriazolophthalazine
- Name
- 3-hydroxy-methyltriazolophthalazine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- RL977557T9
- CAS number
- Not Available
- Weight
- Average: 200.201
Monoisotopic: 200.069810894 - Chemical Formula
- C10H8N4O
- InChI Key
- BZYKRGSMRXJBCF-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8N4O/c15-6-9-12-13-10-8-4-2-1-3-7(8)5-11-14(9)10/h1-5,15H,6H2
- IUPAC Name
- {[1,2,4]triazolo[3,4-a]phthalazin-3-yl}methanol
- SMILES
- OCC1=NN=C2N1N=CC1=CC=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]- 147.6835321 predictedDarkChem Lite v0.1.0 [M-H]- 128.11357 predictedDeepCCS 1.0 (2019) [M+H]+ 147.7863321 predictedDarkChem Lite v0.1.0 [M+H]+ 131.94252 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.5192321 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.17989 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 132462
- ZINC
- ZINC000006118695
- Predicted Properties
Property Value Source Water Solubility 0.679 mg/mL ALOGPS logP 0.63 ALOGPS logP -0.012 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 13.59 Chemaxon pKa (Strongest Basic) 0.094 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 1 Chemaxon Refractivity 66.58 m3·mol-1 Chemaxon Polarizability 19.99 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