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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:36 UTC
Update Date2023-02-21 17:21:19 UTC
HMDB IDHMDB0031809
Secondary Accession Numbers
  • HMDB31809
Metabolite Identification
Common NameTricyclazole
DescriptionTricyclazole, also known as blas-T or blascide, belongs to the class of organic compounds known as triazolobenzothiazoles. These are compound containing a triazole ring fused to the benzene or the thiazole moiety of the benzothiazole ring system. Based on a literature review a significant number of articles have been published on Tricyclazole.
Structure
Data?1677000079
Synonyms
ValueSource
5-Methyl-1,2,4-triazolo[3,4-b]benzothiazoleChEBI
5-Methyl-striazolo-[3,4-b]benzothiazoleChEBI
Blas-TChEBI
BlascideChEBI
PilarblasChEBI
SivicChEBI
TizoleChEBI
TrizoleChEBI
5-Methyl-1,2,4-triazole(3,4-b)benzothiazoleHMDB
5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole, 9ciHMDB
5-Methyl-S-triazolo(3,4-b)benzothiazoleHMDB
5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazoleHMDB
BEAHMDB
BeamHMDB
BimHMDB
Elanco 291HMDB
MTBHMDB
TricyclazoneHMDB
TricyclozoleHMDB
Tricyclazole mono-4-methylbenzenesulfonateHMDB
Chemical FormulaC9H7N3S
Average Molecular Weight189.237
Monoisotopic Molecular Weight189.036067929
IUPAC Name12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene
Traditional Nametricyclazole
CAS Registry Number41814-78-2
SMILES
CC1=C2N3C=NN=C3SC2=CC=C1
InChI Identifier
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
InChI KeyDQJCHOQLCLEDLL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazolobenzothiazoles. These are compound containing a triazole ring fused to the benzene or the thiazole moiety of the benzothiazole ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzotriazoles
Sub ClassTriazolobenzothiazoles
Direct ParentTriazolobenzothiazoles
Alternative Parents
Substituents
  • Triazolobenzothiazole
  • 1,3-benzothiazole
  • Triazolothiazole
  • Benzenoid
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Thiazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point187 - 188 °CNot Available
Boiling Point275.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.6 mg/mL at 25 °CNot Available
LogP1.70Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.6 g/LALOGPS
logP1.35ALOGPS
logP1.16ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity64.88 m³·mol⁻¹ChemAxon
Polarizability18.84 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.4431661259
DarkChem[M-H]-135.66931661259
DeepCCS[M+H]+137.33130932474
DeepCCS[M-H]-134.72730932474
DeepCCS[M-2H]-170.45930932474
DeepCCS[M+Na]+145.34830932474
AllCCS[M+H]+137.632859911
AllCCS[M+H-H2O]+133.232859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-139.132859911
AllCCS[M+Na-2H]-139.132859911
AllCCS[M+HCOO]-139.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TricyclazoleCC1=C2N3C=NN=C3SC2=CC=C12566.5Standard polar33892256
TricyclazoleCC1=C2N3C=NN=C3SC2=CC=C11831.3Standard non polar33892256
TricyclazoleCC1=C2N3C=NN=C3SC2=CC=C12183.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tricyclazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-1900000000-4770bc3f50df5dbc62262017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tricyclazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 10V, Positive-QTOFsplash10-0006-0900000000-24ce1dc4d5cbfa1eca6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 20V, Positive-QTOFsplash10-0006-0900000000-d71626da1359875a2f852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 40V, Positive-QTOFsplash10-03di-0900000000-40c67ba98ef1ab6b1f282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 10V, Negative-QTOFsplash10-000i-0900000000-601900e5264041de04b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 20V, Negative-QTOFsplash10-000i-0900000000-6c54b1e53b4056508b6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 40V, Negative-QTOFsplash10-01p9-1900000000-67d0d4852489b2964d182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 10V, Positive-QTOFsplash10-0006-0900000000-2ea1d71a0e0bc98e2fd02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 20V, Positive-QTOFsplash10-0006-0900000000-2ea1d71a0e0bc98e2fd02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 40V, Positive-QTOFsplash10-03dl-1900000000-be5c28717b6aec584de32021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 10V, Negative-QTOFsplash10-000i-0900000000-078dd7edb19790ffc3042021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 20V, Negative-QTOFsplash10-000i-0900000000-078dd7edb19790ffc3042021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricyclazole 40V, Negative-QTOFsplash10-03di-0900000000-cbbd2a77c60d0b3522672021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02891
Phenol Explorer Compound IDNot Available
FooDB IDFDB008483
KNApSAcK IDC00057384
Chemspider ID35726
KEGG Compound IDC18492
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound39040
PDB IDNot Available
ChEBI ID81783
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1666641
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .