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Common name


mefentrifluconazole

Formula


C18H15ClF3N3O2

CAS


1417782-03-6

IUPAC name


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

SMILES


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

INCHI


InChI=1S/C18H15ClF3N3O2/c1-17(26,9-25-11-23-10-24-25)15-7-6-14(8-16(15)18(20,21)22)27-13-4-2-12(19)3-5-13/h2-8,10-11,26H,9H2,1H3

Physicochemical Properties

Molecular weight:

397.08

Molar refractivity:

35.18

Num. bonds:

29

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

27

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:

139.09

Lipophilicity

ALogP:

0.987

MLogP:

2.45

XLogP:

4.737

Water Solubility

CLogS:

-5.142

Geometric

PPSA-1:

395.07

PNSA-1:

273.983

RPCS:

0.036

RNCS:

2.582

THSA:

623.015

TPSA:

46.038

RHSA:

0.931

RPSA:

0.069

Electrostatic

RPCG:

0.189

RNCG:

0.185

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.207

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:

0.95

QEF:

0.273

Gau:

4.69575