1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-hexyl-1H-1,2,3-triazole

ID: ALA396110

PubChem CID: 11574159

Max Phase: Preclinical

Molecular Formula: C15H16Cl2F3N3

Molecular Weight: 366.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCc1cn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)nn1

Standard InChI:  InChI=1S/C15H16Cl2F3N3/c1-2-3-4-5-6-11-9-23(22-21-11)14-12(16)7-10(8-13(14)17)15(18,19)20/h7-9H,2-6H2,1H3

Standard InChI Key:  PKFRRJSAWUWWHN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.1848    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732    2.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1866    2.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    2.1829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    2.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709    1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    2.1486    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    3.0102    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    1.3608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860    0.7574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8851    3.6118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5474    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7910   -1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025   -2.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  6  1  0
  1  2  2  0
  9 12  1  0
  5  6  1  0
 12 13  1  0
 12 14  1  0
  6  7  2  0
 12 15  1  0
  2  3  1  0
 11 16  1  0
  7  8  1  0
  7 17  1  0
  3  4  2  0
  2 18  1  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA396110

   1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-hexyl-1H-1,2,3-triazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 366.21

Molecular Weight (Monoisotopic): 365.0673

AlogP: 5.72

#Rotatable Bonds: 6

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.22

CX LogP: 6.37

CX LogD: 6.37

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -1.24

References

1. Alam MS, Huang J, Ozoe F, Matsumura F, Ozoe Y..  (2007)  Synthesis, 3D-QSAR, and docking studies of 1-phenyl-1H-1,2,3-triazoles as selective antagonists for beta3 over alpha1beta2gamma2 GABA receptors.,  15  (15): [PMID:17544280] [10.1016/j.bmc.2007.05.039]

Source

Source(1):

• Scientific Literature