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Common name


penconazole

Formula


C13H15Cl2N3

CAS


66246-88-6

IUPAC name


1-[2-(2,4-dichlorophenyl)pentyl]-1H-1,2,4-triazole

SMILES


CCCC(Cn1cncn1)c1ccc(cc1Cl)Cl

INCHI


InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3

Physicochemical Properties

Molecular weight:

283.064

Molar refractivity:

38.206

Num. bonds:

19

Num. double bonds:

0

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

3

Num. oxygen atoms:

0

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

3

Num. H-bond donors:

1

Complexity of system:

55.05

Lipophilicity

ALogP:

0.806

MLogP:

2.34

XLogP:

3.879

Water Solubility

CLogS:

-4.676

Geometric

PPSA-1:

343.595

PNSA-1:

193.513

RPCS:

3.162

RNCS:

2.912

THSA:

521.939

TPSA:

15.168

RHSA:

0.972

RPSA:

0.028

Electrostatic

RPCG:

0.108

RNCG:

0.239

Flexibility

Num. Rot. bonds: 5

5

Frac. of Rot. bonds:

0.263

AgroPAD

Photostability

Num. arom. bonds:

11

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

33.61
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.537

QEF:

0.62

Gau:

5.34811