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Common name


cyproconazole

Formula


C15H18ClN3O

CAS


94361-06-5

IUPAC name


?-(4-chlorophenyl)-?-(1-cyclopropylethyl)-1H-1,2,4-triazole-1-ethanol

SMILES


CC(C1CC1)C(Cn1cncn1)(c1ccc(cc1)Cl)O

INCHI


InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

Physicochemical Properties

Molecular weight:

291.114

Molar refractivity:

41.635

Num. bonds:

22

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

20

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:

104.05

Lipophilicity

ALogP:

-0.058

MLogP:

2.56

XLogP:

3.127

Water Solubility

CLogS:

-3.169

Geometric

PPSA-1:

354.43

PNSA-1:

169.36

RPCS:

2.424

RNCS:

4.482

THSA:

482.582

TPSA:

41.208

RHSA:

0.921

RPSA:

0.079

Electrostatic

RPCG:

0.148

RNCG:

0.271

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.227

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

3

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

53.84
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.403

QEF:

0.419

Gau:

4.98916