Metabolite 3-methyl-s-triazolophthalazine
- Name
- 3-methyl-s-triazolophthalazine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 03760VRH6P
- CAS number
- Not Available
- Weight
- Average: 184.202
Monoisotopic: 184.074896274 - Chemical Formula
- C10H8N4
- InChI Key
- HAADZFBBHXCGLW-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3
- IUPAC Name
- 3-methyl-[1,2,4]triazolo[3,4-a]phthalazine
- SMILES
- CC1=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]- 141.5385169 predictedDarkChem Lite v0.1.0 [M-H]- 141.4068169 predictedDarkChem Lite v0.1.0 [M-H]- 125.06038 predictedDeepCCS 1.0 (2019) [M+H]+ 142.2397169 predictedDarkChem Lite v0.1.0 [M+H]+ 142.0590169 predictedDarkChem Lite v0.1.0 [M+H]+ 128.7677 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.4270169 predictedDarkChem Lite v0.1.0 [M+Na]+ 141.9604169 predictedDarkChem Lite v0.1.0 [M+Na]+ 138.24138 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 87858
- ChEBI
- 60480
- ZINC
- ZINC000001705680
- Predicted Properties
Property Value Source Water Solubility 2.16 mg/mL ALOGPS logP 1.37 ALOGPS logP 0.81 Chemaxon logS -1.9 ALOGPS pKa (Strongest Basic) 1.37 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 43.08 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 64.88 m3·mol-1 Chemaxon Polarizability 19.01 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