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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:36 UTC
Update Date2019-07-23 06:09:34 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. A fungicide used for the control of rice blast, it is not approved for use within the European Union. Tricyclazole is a drug. Tricyclazole is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862174
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-methylbenzenesulfonateMeSH
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
Disposition

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point187 - 188 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.6 mg/mL at 25 °CNot Available
LogP1.70Not Available
Predicted 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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-1900000000-4770bc3f50df5dbc6226Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-24ce1dc4d5cbfa1eca6cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-d71626da1359875a2f85Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0900000000-40c67ba98ef1ab6b1f28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-601900e5264041de04b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-6c54b1e53b4056508b6eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-1900000000-67d0d4852489b2964d18Spectrum
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 IDNot Available
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
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.. .