Metabolite triazolopyridinone epoxide

Name
triazolopyridinone epoxide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 387.863
Monoisotopic: 387.14620268
Chemical Formula
C19H22ClN5O2
InChI Key
QFERKVDPWYTEPE-UHFFFAOYSA-N
InChI
InChI=1S/C19H22ClN5O2/c20-14-3-1-4-15(13-14)23-11-9-22(10-12-23)6-2-7-25-19(26)24-8-5-16-17(27-16)18(24)21-25/h1,3-5,8,13,16-17H,2,6-7,9-12H2
IUPAC Name
9-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-oxa-7,9,10-triazatricyclo[5.3.0.0^{2,4}]deca-1(10),5-dien-8-one
SMILES
ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C4OC4C=CN3C2=O)CC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-7951000000-6d12659bda1d6f358478
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-2e1c8fb1a171423b59cb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1009000000-8f388894909f2e96ccf4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0009000000-e810986e68455487afb2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-4009000000-6201c0fd1f0dec6f10a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000g-1982000000-d40e21421246c456365a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lr-8159000000-0ed8fd816b9c7831330b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.9244668
predicted
DarkChem Lite v0.1.0
[M-H]-182.54935
predicted
DeepCCS 1.0 (2019)
[M+H]+200.0177668
predicted
DarkChem Lite v0.1.0
[M+H]+184.90735
predicted
DeepCCS 1.0 (2019)
[M+Na]+199.4368668
predicted
DarkChem Lite v0.1.0
[M+Na]+191.86964
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061059
ChemSpider
35031839
Predicted Properties
PropertyValueSource
Water Solubility0.57 mg/mLALOGPS
logP1.94ALOGPS
logP2.36Chemaxon
logS-2.8ALOGPS
pKa (Strongest Basic)7.09Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area54.92 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity103.98 m3·mol-1Chemaxon
Polarizability41.03 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon