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Common name


triadimefon

Formula


C14H16ClN3O2

CAS


43121-43-3

IUPAC name


1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone

SMILES


CC(C)(C)C(=O)C(n1cncn1)Oc1ccc(cc1)Cl

INCHI


InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

Physicochemical Properties

Molecular weight:

293.093

Molar refractivity:

41.101

Num. bonds:

21

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

1

Num. H-bond acc:

4

Num. H-bond donors:

1

Complexity of system:

61.06

Lipophilicity

ALogP:

1.613

MLogP:

2.34

XLogP:

2.491

Water Solubility

CLogS:

-3.202

Geometric

PPSA-1:

349.991

PNSA-1:

185.385

RPCS:

0.023

RNCS:

0

THSA:

492.509

TPSA:

42.867

RHSA:

0.92

RPSA:

0.08

Electrostatic

RPCG:

0.12

RNCG:

0.222

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.238

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

59.91
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.546

QEF:

0.544

Gau:

4.64765