Metabolite Triazolophthalazine
- Name
- Triazolophthalazine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 170.175
Monoisotopic: 170.059246209 - Chemical Formula
- C9H6N4
- InChI Key
- JVJPJKLSGUJUJK-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H6N4/c1-2-4-8-7(3-1)5-11-13-6-10-12-9(8)13/h1-6H
- IUPAC Name
- [1,2,4]triazolo[3,4-a]phthalazine
- SMILES
- C1=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]- 134.4109646 predictedDarkChem Lite v0.1.0 [M-H]- 134.1387646 predictedDarkChem Lite v0.1.0 [M-H]- 120.63174 predictedDeepCCS 1.0 (2019) [M+H]+ 135.0553646 predictedDarkChem Lite v0.1.0 [M+H]+ 134.8912646 predictedDarkChem Lite v0.1.0 [M+H]+ 124.45226 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.6356646 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.5910646 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.83727 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 87856
- ZINC
- ZINC000001705678
- Predicted Properties
Property Value Source Water Solubility 4.83 mg/mL ALOGPS logP 0.99 ALOGPS logP 0.68 Chemaxon logS -1.6 ALOGPS pKa (Strongest Basic) 0.67 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 60.44 m3·mol-1 Chemaxon Polarizability 16.63 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon