Showing Compound Card for 3-Methyl-5-triazolo(4,3-a)pyrazine (CDB006049)

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Record Information
Version1.0
Created at2020-04-27 17:24:15 UTC
Updated at2021-01-06 19:07:02 UTC
CannabisDB IDCDB006049
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Methyl-5-triazolo(4,3-a)pyrazine
Description3-Methyl-[1,2,4]triazolo[4,3-a]pyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 3-Methyl-[1,2,4]triazolo[4,3-a]pyrazine is a moderately basic compound (based on its pKa). 3-Methyl-[1,2,4]triazolo[4,3-a]pyrazine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC6H6N4
Average Molecular Weight134.14
Monoisotopic Molecular Weight134.0592
IUPAC Name3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
Traditional Name3-methyl-[1,2,4]triazolo[4,3-a]pyrazine
CAS Registry Number33590-17-9
SMILES
CC1=NN=C2C=NC=CN12
InChI Identifier
InChI=1S/C6H6N4/c1-5-8-9-6-4-7-2-3-10(5)6/h2-4H,1H3
InChI KeyCGAHECZATVXWIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.07ALOGPS
logP-1.3ChemAxon
logS-0.28ALOGPS
pKa (Strongest Basic)2.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.08 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.44 m³·mol⁻¹ChemAxon
Polarizability12.95 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID507692
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound584092
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available