Metabolite 4-hydroxytriazolam
- Name
- 4-hydroxytriazolam
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8E3DYR85DH
- CAS number
- Not Available
- Weight
- Average: 359.209
Monoisotopic: 358.03881644 - Chemical Formula
- C17H12Cl2N4O
- InChI Key
- YUQRFPYHTPARRM-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H12Cl2N4O/c1-9-21-22-16-17(24)20-15(11-4-2-3-5-13(11)19)12-8-10(18)6-7-14(12)23(9)16/h2-8,17,24H,1H3
- IUPAC Name
- 12-chloro-9-(2-chlorophenyl)-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol
- SMILES
- CC1=NN=C2C(O)N=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
- Reactions
- Triazolam 4-hydroxytriazolam
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.9556872 predictedDarkChem Lite v0.1.0 [M-H]- 175.45293 predictedDeepCCS 1.0 (2019) [M+H]+ 177.7398872 predictedDarkChem Lite v0.1.0 [M+H]+ 177.81093 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.0412872 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.75607 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061052
- ChemSpider
- 113711
- ChEBI
- 169925
- ChEMBL
- CHEMBL3246257
- Predicted Properties
Property Value Source Water Solubility 0.0439 mg/mL ALOGPS logP 2.91 ALOGPS logP 3.34 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 10.92 Chemaxon pKa (Strongest Basic) 1.65 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.3 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 104.88 m3·mol-1 Chemaxon Polarizability 34.67 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon