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Common name


imibenconazole

Formula


C17H13Cl3N4S

CAS


86598-92-7

IUPAC name


(4-chlorophenyl)methyl N-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanimidothioate

SMILES


c1cc(ccc1CSC(=Nc1ccc(cc1Cl)Cl)Cn1cncn1)Cl

INCHI


InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2

Physicochemical Properties

Molecular weight:

409.993

Molar refractivity:

46.311

Num. bonds:

27

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

25

Num. nitrogen atom:

4

Num. oxygen atoms:

0

Num. sulphur atoms :

1

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

129.08

Lipophilicity

ALogP:

2.261

MLogP:

2.45

XLogP:

4.989

Water Solubility

CLogS:

-6.482

Geometric

PPSA-1:

357.551

PNSA-1:

399.484

RPCS:

0.337

RNCS:

1.429

THSA:

747.139

TPSA:

9.896

RHSA:

0.987

RPSA:

0.013

Electrostatic

RPCG:

0.085

RNCG:

0.18

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.222

AgroPAD

Photostability

Num. arom. bonds:

17

Num. arom. atoms:

17

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

71.27
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.047

QEF:

0.304

Gau:

5.89835