Mrv1572004191602172D          

 20 21  0  0  0  0            999 V2000
    5.6091    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008204

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C1CCCCC1)=C(\C(O)C(C)(C)C)N1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-12,14,19H,4-8H2,1-3H3/b13-9+

> <INCHI_KEY>
CNFMJLVJDNGPHR-UKTHLTGXSA-N

> <FORMULA>
C15H25N3O

> <MOLECULAR_WEIGHT>
263.385

> <EXACT_MASS>
263.199762437

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.24887370888441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-cyclohexyl-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
2.9149639863333334

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6937067324575

> <JCHEM_PKA_STRONGEST_BASIC>
1.9111547419173203

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
89.82690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triapenthenol

> <CAS>
76608-88-3

$$$$