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Common name


etridiazole

Formula


C5H5Cl3N2OS

CAS


2593-15-9

IUPAC name


5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole

SMILES


CCOc1nc(C(Cl)(Cl)Cl)ns1

INCHI


InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3

Physicochemical Properties

Molecular weight:

245.919

Molar refractivity:

52.272

Num. bonds:

12

Num. double bonds:

2

Num. triple bonds:

0

Num. heavy atoms:

12

Num. nitrogen atom:

2

Num. oxygen atoms:

1

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

2

Num. H-bond donors:

0

Complexity of system:

12.07

Lipophilicity

ALogP:

2.606

MLogP:

1.24

XLogP:

2.133

Water Solubility

CLogS:

-3.357

Geometric

PPSA-1:

305.299

PNSA-1:

302.441

RPCS:

0

RNCS:

9.973

THSA:

545.901

TPSA:

61.839

RHSA:

0.898

RPSA:

0.102

Electrostatic

RPCG:

0.307

RNCG:

0.302

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.25

AgroPAD

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

4

topoDiameter:

7

TopoPSA:

63.25
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.073

QEF:

0.781

Gau:

6.39058