Responsive image

Common name


flutriafol

Formula


C16H13F2N3O

CAS


76674-21-0

IUPAC name


?-(2-fluorophenyl)-?-(4-fluorophenyl)-1H-1,2,4-triazole-1-ethanol

SMILES


c1ccc(c(c1)C(Cn1cncn1)(c1ccc(cc1)F)O)F

INCHI


InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2

Physicochemical Properties

Molecular weight:

301.103

Molar refractivity:

17.523

Num. bonds:

24

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

22

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:

114.06

Lipophilicity

ALogP:

-0.181

MLogP:

2.56

XLogP:

3.62

Water Solubility

CLogS:

-3.983

Geometric

PPSA-1:

417.481

PNSA-1:

205.92

RPCS:

1.163

RNCS:

4.978

THSA:

511.945

TPSA:

111.455

RHSA:

0.821

RPSA:

0.179

Electrostatic

RPCG:

0.131

RNCG:

0.241

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.167

AgroPAD

Photostability

Num. arom. bonds:

17

Num. arom. atoms:

17

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

53.84
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.109

QEF:

0.309

Gau:

4.8965