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Common name


ipfentrifluconazole

Formula


C20H19ClF3N3O2

CAS


1417782-08-1

IUPAC name


?-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-?-(1-methylethyl)-1H-1,2,4-triazole-1-ethanol

SMILES


CC(C)C(Cn1cncn1)(c1ccc(cc1C(F)(F)F)Oc1ccc(cc1)Cl)O

INCHI


InChI=1S/C20H19ClF3N3O2/c1-13(2)19(28,10-27-12-25-11-26-27)17-8-7-16(9-18(17)20(22,23)24)29-15-5-3-14(21)4-6-15/h3-9,11-13,28H,10H2,1-2H3

Physicochemical Properties

Molecular weight:

425.112

Molar refractivity:

43.715

Num. bonds:

31

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

29

Num. nitrogen atom:

3

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

4

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

149.09

Lipophilicity

ALogP:

1.12

MLogP:

2.67

XLogP:

5.392

Water Solubility

CLogS:

-5.552

Geometric

PPSA-1:

421.265

PNSA-1:

279.448

RPCS:

0

RNCS:

0.897

THSA:

657.123

TPSA:

43.591

RHSA:

0.938

RPSA:

0.062

Electrostatic

RPCG:

0.18

RNCG:

0.176

Flexibility

Num. Rot. bonds: 7

7

Frac. of Rot. bonds:

0.226

AgroPAD

Photostability

Num. arom. bonds:

17

Num. arom. atoms:

17

Num. arom. rings:

3

Num. rings:

3

Topological

topoRadius:

7

topoDiameter:

14

TopoPSA:

63.07
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.932

QEF:

0.228

Gau:

5.5645