Mrv1652306031608392D          

 17 18  0  0  0  0            999 V2000
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    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
    3.7676   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.4759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  6  2  0  0  0  0
 16  4  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044884

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11Cl2N3O/c12-9-1-2-10(11(13)3-9)8(5-17)4-16-7-14-6-15-16/h1-3,6-8,17H,4-5H2

> <INCHI_KEY>
QMUIPLNEIWEBJS-UHFFFAOYSA-N

> <FORMULA>
C11H11Cl2N3O

> <MOLECULAR_WEIGHT>
272.13

> <EXACT_MASS>
271.0279174

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.43779635857185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-ol

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.9056608436666667

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.253881056158175

> <JCHEM_PKA_STRONGEST_BASIC>
2.2840659300142616

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
79.41420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+/-)-2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-1-ol

> <CAS>
131320-44-0

$$$$