Mrv1572004221606472D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020524

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1N=NN=C1S

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)

> <INCHI_KEY>
XOHZHMUQBFJTNH-UHFFFAOYSA-N

> <FORMULA>
C2H4N4S

> <MOLECULAR_WEIGHT>
116.14

> <EXACT_MASS>
116.015667319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.198144515878472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-1,2,3,4-tetrazole-5-thiol

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
0.13016888999999998

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.054188278104582

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4123796941047737

> <JCHEM_POLAR_SURFACE_AREA>
43.6

> <JCHEM_REFRACTIVITY>
41.0177

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-N-methyl-5-thiotetrazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-N-Methyl-5-thiotetrazole

> <CAS>
13183-79-4

> <SYNONYMS>
1-methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione

$$$$