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Common name


diniconazole-M

Formula


C15H17Cl2N3O

CAS


83657-18-5

IUPAC name


(1E,3R)-1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

SMILES


CC(C)(C)[C@H](/C(=C\c1ccc(cc1Cl)Cl)/n1cncn1)O

INCHI


InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+/t14-/m0/s1

Physicochemical Properties

Molecular weight:

325.075

Molar refractivity:

52.165

Num. bonds:

22

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

3

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

64.06

Lipophilicity

ALogP:

2.148

MLogP:

2.45

XLogP:

3.694

Water Solubility

CLogS:

-3.779

Geometric

PPSA-1:

372.798

PNSA-1:

288.411

RPCS:

0.755

RNCS:

6.809

THSA:

619.757

TPSA:

41.453

RHSA:

0.937

RPSA:

0.063

Electrostatic

RPCG:

0.135

RNCG:

0.248

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.182

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

53.84
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.38

QEF:

0.421

Gau:

6.12397