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Common name


isazofos

Formula


C9H17ClN3O3PS

CAS


42509-80-8

IUPAC name


O-[5-chloro-1-(1-methylethyl)-1H-1,2,4-triazol-3-yl] O,O-diethyl phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1

INCHI


InChI=1S/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3

Physicochemical Properties

Molecular weight:

313.741

Molar refractivity:

66.366

Num. bonds:

18

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

18

Num. nitrogen atom:

3

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

1

Num. H-bond acc:

5

Num. H-bond donors:

1

Complexity of system:

18.09

Lipophilicity

ALogP:

1.45

MLogP:

1.46

XLogP:

3.156

Water Solubility

CLogS:

-2.486

Geometric

PPSA-1:

524.412

PNSA-1:

224.074

RPCS:

4.556

RNCS:

5.249

THSA:

648.192

TPSA:

100.294

RHSA:

0.866

RPSA:

0.134

Electrostatic

RPCG:

0.176

RNCG:

0.183

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.389

Photostability

Num. arom. bonds:

5

Num. arom. atoms:

5

Num. arom. rings:

1

Num. rings:

1

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

103.2
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.438

QEI:

0.734

Gau:

6.038