Mrv1572004191602192D          

 22 23  0  0  0  0            999 V2000
   -0.2721   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    0.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -0.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.4732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -1.6506    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    1.5884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9262    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 11  2  0  0  0  0
 19  9  2  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  2  0  0  0  0
 22  2  1  0  0  0  0
 22 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008275

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=NN(C(=N1)C(Cl)(Cl)Cl)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3

> <INCHI_KEY>
GMBRUAIJEFRHFQ-UHFFFAOYSA-N

> <FORMULA>
C12H8Cl5N3O2

> <MOLECULAR_WEIGHT>
403.47

> <EXACT_MASS>
400.905915

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
35.158201179616846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.0731342643333335

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4863460510343423

> <JCHEM_POLAR_SURFACE_AREA>
57.010000000000005

> <JCHEM_REFRACTIVITY>
89.59349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenchlorazole-ethyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenchlorazole-ethyl

> <CAS>
103112-35-2

> <SYNONYMS>
ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1H-1,2,4-triazole-3-carboxylate

$$$$