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Showing metabocard for Tricyclazole (HMDB0031809)

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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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031809 (Tricyclazole)

  Mrv0541 05061306082D          

 13 15  0  0  0  0            999 V2000
    4.2139    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    2.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    2.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    0.9110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
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3D MOL for HMDB0031809 (Tricyclazole)

HMDB0031809
     RDKit          3D
Tricyclazole
 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.5364    2.0125   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.5694   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.1843   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -1.1054    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -2.0238    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -1.6364    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -2.4745    0.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -1.1532    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -0.7809    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    0.4887    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.9166   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.1299    0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.3529    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    2.4523    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817    2.5570   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    2.0850   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.9125   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -1.4058    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -3.0694    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    1.9541   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13  6  2  0
 12  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
 11 20  1  0
M  END
Download

3D SDF for HMDB0031809 (Tricyclazole)

  Mrv0541 05061306082D          

 13 15  0  0  0  0            999 V2000
    4.2139    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    2.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    2.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4519    0.9110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031809

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C9H7N3S

> <MOLECULAR_WEIGHT>
189.237

> <EXACT_MASS>
189.036067929

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.842567067938944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.1606

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.8424088289777159

> <JCHEM_POLAR_SURFACE_AREA>
30.19

> <JCHEM_REFRACTIVITY>
64.88159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricyclazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031809 (Tricyclazole)

HMDB0031809
     RDKit          3D
Tricyclazole
 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.5364    2.0125   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    0.5694   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    0.1843   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -1.1054    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -2.0238    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -1.6364    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919   -2.4745    0.5071 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -1.1532    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694   -0.7809    0.2472 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    0.4887    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.9166   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -0.1299    0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273   -0.3529    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    2.4523    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4817    2.5570   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    2.0850   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243    0.9125   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -1.4058    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -3.0694    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    1.9541   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13  2  1  0
 13  6  2  0
 12  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0031809 (Tricyclazole)

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
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3D PDB for HMDB0031809 (Tricyclazole)

COMPND    HMDB0031809
HETATM    1  C1  UNL     1      -0.536   2.012  -0.394  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.821   0.569  -0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.126   0.184  -0.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.535  -1.105   0.148  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.537  -2.024   0.348  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.185  -1.636   0.309  1.00  0.00           C  
HETATM    7  S1  UNL     1       1.292  -2.474   0.507  1.00  0.00           S  
HETATM    8  C7  UNL     1       2.349  -1.153   0.283  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.669  -0.781   0.247  1.00  0.00           N  
HETATM   10  N2  UNL     1       3.681   0.489   0.006  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.419   0.917  -0.108  1.00  0.00           C  
HETATM   12  N3  UNL     1       1.537  -0.130   0.068  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.227  -0.353   0.076  1.00  0.00           C  
HETATM   14  H1  UNL     1       0.009   2.452   0.460  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.482   2.557  -0.591  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.053   2.085  -1.311  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.924   0.912  -0.246  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.566  -1.406   0.178  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.724  -3.069   0.542  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.199   1.954  -0.311  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7   13   13
CONECT    7    8
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11   11
CONECT   11   12   20
CONECT   12   13
END
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SMILES for HMDB0031809 (Tricyclazole)

CC1=C2N3C=NN=C3SC2=CC=C1
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INCHI for HMDB0031809 (Tricyclazole)

InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
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
Biological locationSource
ProcessNot Available
Role
Industrial application
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
Predicted Chromatographic Properties
Spectra
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.. .