Mrv0541 05061312352D          

 31 33  0  0  0  0            999 V2000
   -1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2267   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0551   -0.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836   -1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -1.1264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482   -0.7834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -2.5688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906   -1.9334    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -1.5904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
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 14 12  1  0  0  0  0
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 27 17  2  0  0  0  0
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 29 28  1  0  0  0  0
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 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034457

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(=O)C1=NN(C(=N1)C1=CC=CC=C1)C1=CC=C(Cl)C(COCC(F)(F)C(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)

> <INCHI_KEY>
AOQMRUTZEYVDIL-UHFFFAOYSA-N

> <FORMULA>
C19H14ClF5N4O2

> <MOLECULAR_WEIGHT>
460.785

> <EXACT_MASS>
460.072544444

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.562840322103696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazole-3-carboxamide

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.939351654666667

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.316186730875128

> <JCHEM_PKA_STRONGEST_BASIC>
-1.601583017503231

> <JCHEM_POLAR_SURFACE_AREA>
83.03

> <JCHEM_REFRACTIVITY>
113.92470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupoxam

> <JCHEM_VEBER_RULE>
0

> <NAME>
Flupoxam

> <CAS>
119126-15-7

> <SYNONYMS>
1-[4-chloro-3-((2,2,3,3,3-pentafluoropropoxy)methyl)phenyl]-5-phenyl-1H-1,2,4-triazole-3-carboxamide

$$$$