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Common name


fluotrimazole

Formula


C22H16F3N3

CAS


31251-03-3

IUPAC name


1-[diphenyl[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole

SMILES


c1ccc(cc1)C(c1ccccc1)(c1cccc(c1)C(F)(F)F)n1cncn1

INCHI


InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H

Physicochemical Properties

Molecular weight:

379.13

Molar refractivity:

14.936

Num. bonds:

31

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

28

Num. nitrogen atom:

3

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

3

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

205.06

Lipophilicity

ALogP:

0.406

MLogP:

3.22

XLogP:

9.066

Water Solubility

CLogS:

-6.04

Geometric

PPSA-1:

366.255

PNSA-1:

366.24

RPCS:

0

RNCS:

1.601

THSA:

723.866

TPSA:

8.63

RHSA:

0.988

RPSA:

0.012

Electrostatic

RPCG:

0.265

RNCG:

0.186

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.161

AgroPAD

Photostability

Num. arom. bonds:

23

Num. arom. atoms:

23

Num. arom. rings:

4

Num. rings:

4

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

33.61
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.901

QEF:

0.294

Gau:

5.27469