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

ID: ALA397813

PubChem CID: 44434482

Max Phase: Preclinical

Molecular Formula: C15H14Cl2F3N3

Molecular Weight: 364.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cc(Cl)c(-n2cc(C3CCCCC3)nn2)c(Cl)c1

Standard InChI:  InChI=1S/C15H14Cl2F3N3/c16-11-6-10(15(18,19)20)7-12(17)14(11)23-8-13(21-22-23)9-4-2-1-3-5-9/h6-9H,1-5H2

Standard InChI Key:  GVROTPJHPVHTKV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -0.5818   -5.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032   -5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065   -4.5819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5800   -4.3245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0632   -4.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -4.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -4.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -4.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347   -4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -4.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1917   -5.0264    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780   -4.1648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -5.8142    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -6.4176    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -3.5632    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -5.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -6.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -7.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -6.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853   -6.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -5.5564    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
 18 19  1  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 10 11  2  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA397813

   4-cyclohexyl-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-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: 364.20

Molecular Weight (Monoisotopic): 363.0517

AlogP: 5.64

#Rotatable Bonds: 2

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: 0.15

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.40

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