CAS 41814-78-2|Tricyclazole|12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene|tricyclazole|三环唑|Tricyclazol|12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0<sup>2</su...

General Information

Structure

Molecular Formula

C₉H₇N₃S

Molecular Mass

189.23698

Exact Mass

189.03606824

Charge

InChI

InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

InChIKey

DQJCHOQLCLEDLL-UHFFFAOYSA-N

Canonic Smiles

Cc1cccc2c1n1cnnc1s2

Isomeric Smiles

Cc1cccc2c1n1cnnc1s2

Calculated Properties

JChem

LogD (pH = 7.4)

1.47

LogD (pH = 5.5)

1.47

Log P

1.47

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

0.84

Polar Surface Area

30.19

Polarizability

18.83

Molar Refractivity

64.88

LOG S

-3.49

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Tricyclazole三环唑Tricyclazol5-methyl-striazolo-[3,4-b]benzothiazole5-methyl-1,2,4-triazolo[3,4-b]benzothiazoletricyclazole

IUPAC name

12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene 12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene 12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0²,⁶]dodeca-1(12),3,5,8,10-pentaene

IUPAC Traditional name

tricyclazole 12-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),3,5,8,10-pentaene

Brand Name

TrizoleTizoleBlascidePilarblasSivicBlas-T

Names and Identifiers

Registration numbers

Beilstein Number

980261

PubChem SID

2486942516096605146504734223446436

CAS Number

EC Number

MDL Number

PubChem CID

BRENDA Ligand Database

9198594149973139626597445151099971079289892723931049396092397

SureChEMBL Database

SCHEMBL23082

PubMed Citation Links

2350749810888518159967142397355319062069184881302533546622933369

PDBeChem Database

BEA

BKMS React Database

1510999710792723931049731392397928989198596265974459396094149

ACToR Database

HMDB Database

CHEBI ID

KEGG ID

NMRShiftDB Database

PPDB Database

CHEMBL

BindingDB Database

BRENDA Database

Pesticides Database

CompTox Database

Reaxys Registry

Registration numbers

Properties

Product Information

Grade

PESTANAL®, analytical standard

Empirical Formula (Hill Notation)

C9H7N3S

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

DrugBank

DB02891

Drug information: experimental

Sigma Aldrich

45808

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

ChEBI

CHEBI:81783

A 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.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity