Showing Compound Card for Triadimenol (CDB006225)

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Record Information
Version1.0
Created at2020-07-28 20:16:53 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006225
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTriadimenol
DescriptionTriadimenol belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Triadimenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Triadimenol.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(4-Chlorophenoxy)-1-tert-butyl-2-(1H-1,2,4-triazole-1-yl)ethanolChEBI
alpha-Tert-butyl-beta-(4-chlorophenoxy)-1H-1,2,4-triazole-1-ethanolChEBI
beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanolChEBI
a-Tert-butyl-b-(4-chlorophenoxy)-1H-1,2,4-triazole-1-ethanolGenerator
Α-tert-butyl-β-(4-chlorophenoxy)-1H-1,2,4-triazole-1-ethanolGenerator
b-(4-Chlorophenoxy)-a-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanolGenerator
Β-(4-chlorophenoxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanolGenerator
AzoceneMeSH
TriadimefonMeSH
Triadimefon nitrateMeSH
1-(1,2,4-Triazolyl)-1-(4-chlorophenoxy)-3,3-dimethylbutan-2-oneMeSH
BayletonMeSH
TripinaclorazMeSH
Triadimefon sulfateMeSH
Chemical FormulaC14H18ClN3O2
Average Molecular Weight295.765
Monoisotopic Molecular Weight295.108754542
IUPAC Name1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
Traditional Nametriadimenol
CAS Registry NumberNot Available
SMILES
CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1
InChI Identifier
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3
InChI KeyBAZVSMNPJJMILC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Azole
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Secondary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Organochloride
  • Organohalogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP2.88ALOGPS
logP3.28ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)13.18ChemAxon
pKa (Strongest Basic)1.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.17 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity88.33 m³·mol⁻¹ChemAxon
Polarizability29.89 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-092c-9700000000-948a85b65d93d07b47432014-09-20View Spectrum
Predicted GC-MSTriadimenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTriadimenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTriadimenol, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTriadimenol, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 20V, positivesplash10-00di-9000000000-da117974d5a956517c302020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-004j-0090000000-7ea1b1f496c177246a8b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-002f-0950000000-324271dcdd2f02c7cb482020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-0006-0900000000-0754b93a2d50318e81cb2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-0006-0900000000-acba2f86fd1abed07a432020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-004l-0900000000-c996e84647637b92c4fb2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 26V, positivesplash10-00di-9100000000-0574c3e007b1501c2f2b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-00di-9000000000-da117974d5a956517c302021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-00di-9000000000-b5ce3367b3b519efcfc42021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-004l-0900000000-c996e84647637b92c4fb2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-00di-9000000000-f299629146d503d157ba2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-002f-0950000000-324271dcdd2f02c7cb482021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-004j-0090000000-7ea1b1f496c177246a8b2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0006-0900000000-0754b93a2d50318e81cb2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-0900000000-acba2f86fd1abed07a432021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-004j-0090000000-aa96c2175ebd7e2071542021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9060000000-d4eeb91dde10bda751fe2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9020000000-92de40ff983e3123539c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-9300000000-09dc07f7fa22c04f79942016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9010000000-ad3cd7c8a96d055dea6f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9200000000-9a1d909c36d7173635ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9100000000-bfd9392f5d1ebc0723c42016-08-03View Spectrum
NMR
TypeDescriptionView
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0259143
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID37749
KEGG Compound IDC11127
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID9666
References
General References
  1. Taylor A, Birkett JW: Pesticides in cannabis: A review of analytical and toxicological considerations. Drug Test Anal. 2020 Feb;12(2):180-190. doi: 10.1002/dta.2747. Epub 2020 Jan 19. [PubMed:31834671 ]
  2. Cuypers E, Vanhove W, Gotink J, Bonneure A, Van Damme P, Tytgat J: The use of pesticides in Belgian illicit indoor cannabis plantations. Forensic Sci Int. 2017 Aug;277:59-65. doi: 10.1016/j.forsciint.2017.05.016. Epub 2017 May 25. [PubMed:28609661 ]