Mrv0541 08291403422D          

 24 26  0  0  0  0            999 V2000
    1.0334    7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    2.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166    4.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    4.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778    3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791    2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041    5.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    1.5564    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331    5.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228    2.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571    3.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    3.8913    0.0000 N   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
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  3  0  0  0  0
 22 14  1  0  0  0  0
 22 15  2  0  0  0  0
 23 14  2  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4506

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=C(CCC(CN2C=NC=N2)(C#N)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2

> <INCHI_KEY>
RQDJADAKIFFEKQ-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN4

> <MOLECULAR_WEIGHT>
336.818

> <EXACT_MASS>
336.114174271

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.24096167435427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.347321675333335

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2734553501213615

> <JCHEM_POLAR_SURFACE_AREA>
54.5

> <JCHEM_REFRACTIVITY>
107.17109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenbuconazole

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4506

> <NAME>
Fenbuconazole

> <CAS>
114369-43-6

> <SYNONYMS>
4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrile, alpha--[2-(4-chlorophenyl)ethyl]-a-phenyl-1H-1,2,4-triazole-1-propanenitrile

> <TYPES>
Organic Compound; Organochloride; Pesticide; Amine; Nitrile; Synthetic Compound; Fungicide

$$$$