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

ID: ALA235578

PubChem CID: 44434483

Max Phase: Preclinical

Molecular Formula: C12H9Cl3F3N3

Molecular Weight: 358.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H9Cl3F3N3/c13-3-1-2-8-6-21(20-19-8)11-9(14)4-7(5-10(11)15)12(16,17)18/h4-6H,1-3H2

Standard InChI Key:  CVZWKJSPJYNXCC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.5432   -5.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282   -5.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3315   -4.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450   -3.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -4.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368   -4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8287   -3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0044   -3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903   -4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8292   -5.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -4.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -4.6930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470   -3.8315    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -5.4809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -6.0843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2435   -3.2298    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9943   -5.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9058   -6.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5718   -6.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4833   -7.6877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
 10 11  2  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
M  END

Alternative Forms

1. Parent:

   

   ALA235578

   4-(3-chloropropyl)-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: 358.58

Molecular Weight (Monoisotopic): 356.9814

AlogP: 4.76

#Rotatable Bonds: 4

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.22

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.55

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