Mrv1652305271900122D          

 22 24  0  0  0  0            999 V2000
    2.9557    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    3.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952   -0.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4153    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    3.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057    4.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    2.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    3.8913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    5.0991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    0.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    2.2413    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 13  2  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3850

> <DATABASE_NAME>
t3db

> <SMILES>
C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3

> <INCHI_KEY>
FQKUGOMFVDPBIZ-UHFFFAOYSA-N

> <FORMULA>
C16H15F2N3Si

> <MOLECULAR_WEIGHT>
315.3927

> <EXACT_MASS>
315.100330438

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.397715658524767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.683199999999999

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.3191228608522807

> <JCHEM_POLAR_SURFACE_AREA>
30.71

> <JCHEM_REFRACTIVITY>
89.79

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flusilazole

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3850

> <NAME>
Flusilazole

> <CAS>
85509-19-9

> <SYNONYMS>
1-[[Bis(4-fluorophenyl)methylsilyl]methyl]-1H-1,2,4-triazole, 9CI; Bis(4-fluorophenyl)methyl(1H-1,2,4-triazol-1-ylmethyl)silane; DPD 78710F; DPX-N6573; Flusilazol; Fluzilazol; Nustar; Olymp; PPX-H6573; Punch; Punch (pesticide); Punch 40EC; Sanction

> <TYPES>
Organic Compound; Pesticide; Organofluoride; Food Toxin; Metabolite; Synthetic Compound; Fungicide

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