Mrv1652306031607222D          

 20 21  0  0  0  0            999 V2000
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065    2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    2.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  2  0  0  0  0
 18 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015330

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC1=C(N)N2N=NC=C2N=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)18-14-11-17-19-20(14)15(12)16/h11H,3-10,16H2,1-2H3

> <INCHI_KEY>
AZQDQWDAXMVUSD-UHFFFAOYSA-N

> <FORMULA>
C15H25N5

> <MOLECULAR_WEIGHT>
275.4

> <EXACT_MASS>
275.210995825

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.877570734899884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-6-octyl-[1,2,3]triazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.9897698946666673

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.33556324187812947

> <JCHEM_POLAR_SURFACE_AREA>
69.1

> <JCHEM_REFRACTIVITY>
92.5509

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-6-octyl-[1,2,3]triazolo[1,5-a]pyrimidin-7-amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
[1,2,4]Triazolo[1,5-a]pyrimidin-7-amine, 5-ethyl-6-octyl-

> <CAS>
865318-97-4

> <SYNONYMS>
Ametoctradin

$$$$