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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-8ca6e089d1d73777b2f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-c2c6daabfbfd364d1a54
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0190000000-de90431abd6c1fa54ea3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-0900000000-7692422ef583fcad07ec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2900000000-7ae1d06f431ae74be8d0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-1900000000-f7bcbc31d1d729da6efc
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-147.6835321
predicted
DarkChem Lite v0.1.0
[M-H]-128.11357
predicted
DeepCCS 1.0 (2019)
[M+H]+147.7863321
predicted
DarkChem Lite v0.1.0
[M+H]+131.94252
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.5192321
predicted
DarkChem Lite v0.1.0
[M+Na]+141.17989
predicted
DeepCCS 1.0 (2019)
ChemSpider
132462
ZINC
ZINC000006118695
Predicted Properties
PropertyValueSource
Water Solubility0.679 mg/mLALOGPS
logP0.63ALOGPS
logP-0.012Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)13.59Chemaxon
pKa (Strongest Basic)0.094Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.31 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity66.58 m3·mol-1Chemaxon
Polarizability19.99 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon