1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5-hexyl-1H-1,2,3-triazole

ID: ALA235577

PubChem CID: 11537891

Max Phase: Preclinical

Molecular Formula: C15H16Cl2F3N3

Molecular Weight: 366.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCc1cnnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl

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

Standard InChI Key:  UUHYJYZVUFBGMW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   15.9057    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907    1.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6940    2.5765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9075    2.8338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    2.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5993    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1912    2.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3669    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9528    2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3688    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1917    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1278    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2958    2.1320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1095    2.9935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6068    0.7407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6060    3.5952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.6484    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1987    0.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9414   -0.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4916   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2344   -2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7846   -2.6980    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
  1 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:

   

   ALA235577

   1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-5-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: 0.75

CX LogP: 6.26

CX LogD: 6.26

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -1.01

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