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Common name


triadimenol

Formula


C14H18ClN3O2

CAS


55219-65-3

IUPAC name


?-(4-chlorophenoxy)-?-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol

SMILES


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

INCHI


InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3

Physicochemical Properties

Molecular weight:

295.109

Molar refractivity:

41.7

Num. bonds:

21

Num. double bonds:

0

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:

2

Complexity of system:

61.06

Lipophilicity

ALogP:

1.361

MLogP:

2.34

XLogP:

2.832

Water Solubility

CLogS:

-2.726

Geometric

PPSA-1:

404.588

PNSA-1:

193.607

RPCS:

1.331

RNCS:

3.84

THSA:

559.244

TPSA:

38.95

RHSA:

0.935

RPSA:

0.065

Electrostatic

RPCG:

0.126

RNCG:

0.232

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:

63.07
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.403

QEF:

0.431

Gau:

6.07006