Guanazole (CHEM017095)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:55:41 UTC
Update Date2016-11-09 01:15:31 UTC
Accession NumberCHEM017095
Identification
Common NameGuanazole
ClassSmall Molecule
DescriptionAn aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,5-Diamino-1,2,4-triazoleChEBI
3,5-Diamino-1H-1,2,4-triazoleChEBI
3,5-Diamino-S-triazoleChEBI
Chemical FormulaC2H5N5
Average Molecular Mass99.095 g/mol
Monoisotopic Mass99.054 g/mol
CAS Registry Number1455-77-2
IUPAC Name1,2,4-triazolidine-3,5-diimine
Traditional Name1,2,4-triazolidine-3,5-diimine
SMILESN=C1NNC(=N)N1
InChI IdentifierInChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)
InChI KeyPKWIYNIDEDLDCJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triazoles. Triazoles are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentTriazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.79 g/LALOGPS
logP-1.8ALOGPS
logP-1.6ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)2.81ChemAxon
pKa (Strongest Basic)26.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area83.79 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.96 m³·mol⁻¹ChemAxon
Polarizability8.74 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-34cff0ccc7e598621d46Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-9ad66fd54b7fba2a78e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-1900000000-baea6d88a29748354e5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-b8e9a6af74fe30014aceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-b898339a46c213f77e14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-9000000000-04352f6f0f76adf27e22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ee56f10b589755e9b3ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-fe12f9ace6c4096f82e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-3900000000-328b53c0d2d64a7eaeb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-61db5c5f1ffbaa06d601Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-06f06c4e342049ed802dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-9000000000-050128249f4404140822Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-5818d05756945334cfc2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0252968
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID14350
ChEBI ID75425
PubChem Compound ID15078
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1054632
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1129251
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2117252
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=3898152
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=4512954
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=4571981
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=4621741
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=4695387
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=4820362
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=5416741
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=5475481
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=59627
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=624301
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=7299678
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=769950