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Common name


triazophos

Formula


C12H16N3O3PS

CAS


24017-47-8

IUPAC name


O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate

SMILES


CCOP(=S)(OCC)Oc1ncn(c2ccccc2)n1

INCHI


InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

Physicochemical Properties

Molecular weight:

313.313

Molar refractivity:

45.179

Num. bonds:

21

Num. double bonds:

1

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

3

Num. oxygen atoms:

3

Num. sulphur atoms :

1

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

5

Num. H-bond donors:

1

Complexity of system:

61.08

Lipophilicity

ALogP:

1.099

MLogP:

1.9

XLogP:

4.3

Water Solubility

CLogS:

-2.656

Geometric

PPSA-1:

511.824

PNSA-1:

192.642

RPCS:

2.366

RNCS:

1.853

THSA:

639.793

TPSA:

64.672

RHSA:

0.908

RPSA:

0.092

Electrostatic

RPCG:

0.183

RNCG:

0.191

Flexibility

Num. Rot. bonds:

7

Frac. of Rot. bonds:

0.333

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

6

topoDiameter:

11

TopoPSA:

102.68
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Radar annotation

Insecticide-likeness scores

The higher the score, the better the insecticide-likeness


RDL:

1.179

QEI:

0.651

Gau:

5.78