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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-32bc5d9c3d7f57f11618
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-0f9cbe4196afe0effff0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-979c881a43511188ccb8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-4fc16e42c12102158e47
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-5d0816759fa607b12c7d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-a477b85c2a8a6da2d28c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.4109646
predicted
DarkChem Lite v0.1.0
[M-H]-134.1387646
predicted
DarkChem Lite v0.1.0
[M-H]-120.63174
predicted
DeepCCS 1.0 (2019)
[M+H]+135.0553646
predicted
DarkChem Lite v0.1.0
[M+H]+134.8912646
predicted
DarkChem Lite v0.1.0
[M+H]+124.45226
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.6356646
predicted
DarkChem Lite v0.1.0
[M+Na]+134.5910646
predicted
DarkChem Lite v0.1.0
[M+Na]+133.83727
predicted
DeepCCS 1.0 (2019)
ChemSpider
87856
ZINC
ZINC000001705678
Predicted Properties
PropertyValueSource
Water Solubility4.83 mg/mLALOGPS
logP0.99ALOGPS
logP0.68Chemaxon
logS-1.6ALOGPS
pKa (Strongest Basic)0.67Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area43.08 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity60.44 m3·mol-1Chemaxon
Polarizability16.63 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon