Aziprotryn metabolite [2-Amino-4-isopropylamino-6-methylthio-1,3,5-triazine] (CHEM008176)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:40:08 UTC
Update Date2016-11-09 01:13:44 UTC
Accession NumberCHEM008176
Identification
Common NameAziprotryn metabolite [2-Amino-4-isopropylamino-6-methylthio-1,3,5-triazine]
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[4-Azido-6-(methylsulphanyl)-2,5-dihydro-1,3,5-triazin-2-ylidene]propan-2-amineGenerator
MesoranilMeSH
2-azido-4-isopropylamino-6-MethyltriazineMeSH
AziprotrynMeSH
AziprotryneMeSH
Chemical FormulaC7H11N7S
Average Molecular Mass225.270 g/mol
Monoisotopic Mass225.080 g/mol
CAS Registry Number4147-57-3
IUPAC NameN-[4-azido-6-(methylsulfanyl)-2,5-dihydro-1,3,5-triazin-2-ylidene]propan-2-amine
Traditional NameN-[4-azido-6-(methylsulfanyl)-5H-1,3,5-triazin-2-ylidene]propan-2-amine
SMILESCSC1=NC(=NC(C)C)N=C(N1)N=[N+]=[N-]
InChI IdentifierInChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)
InChI KeyAFIIBUOYKYSPKB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub Class1,3,5-triazines
Direct ParentMethylthio-s-triazines
Alternative Parents
Substituents
  • Methylthio-s-triazine
  • Alkyl-2-thio-s-triazine
  • Aryl thioether
  • Amino-1,3,5-triazine
  • Alkylarylthioether
  • Heteroaromatic compound
  • Azo compound
  • Azo imide
  • Azacycle
  • Thioether
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organic zwitterion
  • Organosulfur compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • 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 Solubility2.13 g/LALOGPS
logP2.29ALOGPS
logP1.76ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area78.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.96 m³·mol⁻¹ChemAxon
Polarizability22.45 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1090000000-93691c94906a487f1c8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3290000000-c848893c7ab20e40ef6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-9100000000-787b7743e999de7b2de3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2190000000-445cade583ef26b35d01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9010000000-807365f3101b8ddfb82aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aba-9100000000-265fb3881a9f7725de6aSpectrum
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 IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID3032472
Kegg Compound IDC19099
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available