Mrv1572004191602222D          

 13 14  0  0  0  0            999 V2000
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    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
    0.5450   -0.9817    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
    1.0300   -1.6491    0.0000 Cl  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
   -1.3222    3.1152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008429

> <DATABASE_NAME>
chemdb

> <SMILES>
SC1=NC(=NN1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)

> <INCHI_KEY>
NHEHIODVWGKDFV-UHFFFAOYSA-N

> <FORMULA>
C8H6ClN3S

> <MOLECULAR_WEIGHT>
211.67

> <EXACT_MASS>
210.9970961

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
20.83356959773291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thiol

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.322725836

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.478030929923655

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.284422635021238

> <JCHEM_PKA_STRONGEST_BASIC>
0.5931588845020022

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
66.6185

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-chlorophenyl)-2H-1,2,4-triazole-3-thiol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dibenzo-p-dioxin

> <CAS>
262-12-4

> <SYNONYMS>
Dibenzo-<i>para</i>-dioxin

$$$$