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Common name


triticonazole

Formula


C17H20ClN3O

CAS


131983-72-7

IUPAC name


(5E)-5-[(4-chlorophenyl)methylene]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol

SMILES


CC1(C)CC/C(=C\c2ccc(cc2)Cl)/C1(Cn1cncn1)O

INCHI


InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+

Physicochemical Properties

Molecular weight:

317.129

Molar refractivity:

53.847

Num. bonds:

24

Num. double bonds:

1

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:

1

Num. H-bond acc:

4

Num. H-bond donors:

2

Complexity of system:

114.05

Lipophilicity

ALogP:

0.915

MLogP:

2.78

XLogP:

2.927

Water Solubility

CLogS:

-4.242

Geometric

PPSA-1:

416.882

PNSA-1:

194.734

RPCS:

1.864

RNCS:

3.316

THSA:

578.291

TPSA:

33.324

RHSA:

0.946

RPSA:

0.054

Electrostatic

RPCG:

0.14

RNCG:

0.253

Flexibility

Num. Rot. bonds: 3

3

Frac. of Rot. bonds:

0.125

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

53.84
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.624

QEF:

0.468

Gau:

6.08151