Tricyclazole (CHEM007901)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:32:11 UTC
Update Date2016-11-09 01:13:41 UTC
Accession NumberCHEM007901
Identification
Common NameTricyclazole
ClassSmall Molecule
DescriptionA triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union.
Contaminant Sources
  • FooDB Chemicals
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
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 Mass189.237 g/mol
Monoisotopic Mass189.036 g/mol
CAS Registry Number41814-78-2
IUPAC Name12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene
Traditional Nametricyclazole
SMILESCC1=C2N3C=NN=C3SC2=CC=C1
InChI IdentifierInChI=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
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 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-1900000000-4770bc3f50df5dbc6226Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-2ea1d71a0e0bc98e2fd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-2ea1d71a0e0bc98e2fd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-1900000000-be5c28717b6aec584de3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-078dd7edb19790ffc304Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-078dd7edb19790ffc304Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0900000000-cbbd2a77c60d0b352267Spectrum
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 IDDB02891
HMDB IDHMDB0031809
FooDB IDFDB008483
Phenol Explorer IDNot Available
KNApSAcK IDC00057384
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35726
ChEBI ID81783
PubChem Compound ID39040
Kegg Compound IDC18492
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10888518
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=15996714
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18488130
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19062069
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22933369
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23507498
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23973553
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25335466
9. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.