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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:36 UTC

Update Date

2023-02-21 17:21:19 UTC

HMDB ID

HMDB0031809

Secondary Accession Numbers

HMDB31809

Metabolite Identification

Common Name

Tricyclazole

Description

Tricyclazole, 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.866   6.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.260   3.355   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.813   4.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.207   2.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.493   5.015   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.313   5.179   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.707   2.581   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.260   4.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.216   2.630   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.229   4.134   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.676   2.661   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.720   4.085   0.000  0.00  0.00           N+0
HETATM   13  S   UNK     0       6.444   1.701   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5   10   12                                                       
CONECT    6    1    3    8                                                  
CONECT    7    4    8   13                                                  
CONECT    8    6    7   12                                                  
CONECT    9   11   12   13                                                  
CONECT   10    5   11                                                       
CONECT   11    9   10                                                       
CONECT   12    5    8    9                                                  
CONECT   13    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole	ChEBI
5-Methyl-striazolo-[3,4-b]benzothiazole	ChEBI
Blas-T	ChEBI
Blascide	ChEBI
Pilarblas	ChEBI
Sivic	ChEBI
Tizole	ChEBI
Trizole	ChEBI
5-Methyl-1,2,4-triazole(3,4-b)benzothiazole	HMDB
5-Methyl-1,2,4-triazolo[3,4-b]benzothiazole, 9ci	HMDB
5-Methyl-S-triazolo(3,4-b)benzothiazole	HMDB
5-Methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole	HMDB
BEA	HMDB
Beam	HMDB
Bim	HMDB
Elanco 291	HMDB
MTB	HMDB
Tricyclazone	HMDB
Tricyclozole	HMDB
Tricyclazole mono-4-methylbenzenesulfonate	HMDB

Chemical Formula

C₉H₇N₃S

Average Molecular Weight

189.237

Monoisotopic Molecular Weight

189.036067929

IUPAC Name

12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene

Traditional Name

tricyclazole

CAS Registry Number

41814-78-2

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 Key

DQJCHOQLCLEDLL-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzotriazoles

Sub Class

Triazolobenzothiazoles

Direct Parent

Triazolobenzothiazoles

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

triazolobenzothiazole (CHEBI:81783 )
Pesticides (C18492 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031809)
Cytoplasm (HMDB: HMDB0031809)

Source

Endogenous

Endogenous (HMDB: HMDB0031809)

Exogenous

Food

Food (HMDB: HMDB0031809)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0031809)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 188 °C	Not Available
Boiling Point	275.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.6 mg/mL at 25 °C	Not Available
LogP	1.70	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.6 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.16	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.19 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	64.88 m³·mol⁻¹	ChemAxon
Polarizability	18.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	138.44	31661259
DarkChem	[M-H]-	135.669	31661259
DeepCCS	[M+H]+	137.331	30932474
DeepCCS	[M-H]-	134.727	30932474
DeepCCS	[M-2H]-	170.459	30932474
DeepCCS	[M+Na]+	145.348	30932474
AllCCS	[M+H]+	137.6	32859911
AllCCS	[M+H-H2O]+	133.2	32859911
AllCCS	[M+NH4]+	141.8	32859911
AllCCS	[M+Na]+	142.9	32859911
AllCCS	[M-H]-	139.1	32859911
AllCCS	[M+Na-2H]-	139.1	32859911
AllCCS	[M+HCOO]-	139.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tricyclazole	CC1=C2N3C=NN=C3SC2=CC=C1	2566.5	Standard polar	33892256
Tricyclazole	CC1=C2N3C=NN=C3SC2=CC=C1	1831.3	Standard non polar	33892256
Tricyclazole	CC1=C2N3C=NN=C3SC2=CC=C1	2183.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tricyclazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dr-1900000000-4770bc3f50df5dbc6226	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tricyclazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 10V, Positive-QTOF	splash10-0006-0900000000-24ce1dc4d5cbfa1eca6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 20V, Positive-QTOF	splash10-0006-0900000000-d71626da1359875a2f85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 40V, Positive-QTOF	splash10-03di-0900000000-40c67ba98ef1ab6b1f28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 10V, Negative-QTOF	splash10-000i-0900000000-601900e5264041de04b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 20V, Negative-QTOF	splash10-000i-0900000000-6c54b1e53b4056508b6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 40V, Negative-QTOF	splash10-01p9-1900000000-67d0d4852489b2964d18	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 10V, Positive-QTOF	splash10-0006-0900000000-2ea1d71a0e0bc98e2fd0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 20V, Positive-QTOF	splash10-0006-0900000000-2ea1d71a0e0bc98e2fd0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 40V, Positive-QTOF	splash10-03dl-1900000000-be5c28717b6aec584de3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 10V, Negative-QTOF	splash10-000i-0900000000-078dd7edb19790ffc304	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 20V, Negative-QTOF	splash10-000i-0900000000-078dd7edb19790ffc304	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tricyclazole 40V, Negative-QTOF	splash10-03di-0900000000-cbbd2a77c60d0b352267	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02891

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

39040

PDB ID

Not Available

ChEBI ID

81783

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1666641

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Tricyclazole (HMDB0031809)

MOL for HMDB0031809 (Tricyclazole)

3D MOL for HMDB0031809 (Tricyclazole)

3D SDF for HMDB0031809 (Tricyclazole)

3D-SDF for HMDB0031809 (Tricyclazole)

PDB for HMDB0031809 (Tricyclazole)

3D PDB for HMDB0031809 (Tricyclazole)

SMILES for HMDB0031809 (Tricyclazole)

INCHI for HMDB0031809 (Tricyclazole)

Structure for HMDB0031809 (Tricyclazole)

3D Structure for HMDB0031809 (Tricyclazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra