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Common name


triamiphos

Formula


C12H19N6OP

CAS


1031-47-6

IUPAC name


P-(5-amino-3-phenyl-1H-1,2,4-triazol-1-yl)-N,N,N',N'-tetramethylphosphonic diamide

SMILES


CN(C)P(=O)(N(C)C)n1c(=N)nc(c2ccccc2)[nH]1

INCHI


InChI=1S/C12H19N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H2,13,14,15)

Physicochemical Properties

Molecular weight:

295.144

Molar refractivity:

81.679

Num. bonds:

21

Num. double bonds:

6

Num. triple bonds:

0

Num. heavy atoms:

20

Num. nitrogen atom:

6

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

1

Num. halogen atoms:

0

Num. H-bond acc:

7

Num. H-bond donors:

1

Complexity of system:

61.08

Lipophilicity

ALogP:

-0.683

MLogP:

1.9

XLogP:

0.829

Water Solubility

CLogS:

-2.081

Geometric

PPSA-1:

PNSA-1:

RPCS:

RNCS:

THSA:

TPSA:

107.543

RHSA:

RPSA:

Electrostatic

RPCG:

RNCG:

Flexibility

Num. Rot. bonds: 4

4

Frac. of Rot. bonds:

0.19

AgroPAD

Photostability

Num. arom. bonds:

12

Num. arom. atoms:

11

Num. arom. rings:

2

Num. rings:

2

Topological

topoRadius:

5

topoDiameter:

9

TopoPSA:

90.09
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

0.763

QEF:

0.204

Gau:

5.91905