5-butyl-1-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazole

ID: ALA393487

PubChem CID: 11507289

Max Phase: Preclinical

Molecular Formula: C13H14F3N3

Molecular Weight: 269.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1cnnn1-c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C13H14F3N3/c1-2-3-4-12-9-17-18-19(12)11-7-5-10(6-8-11)13(14,15)16/h5-9H,2-4H2,1H3

Standard InChI Key:  PHXZSQYQQURPKJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   15.8515    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6366    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6398    2.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8533    2.6172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3701    1.9496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5451    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1370    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3128    2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8986    1.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3147    1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1375    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5943    0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1445   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8873   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4375   -1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458    1.9271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0705    1.1271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0795    2.7770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  9 10  1  0
  5  1  1  0
 10 11  2  0
 11  6  1  0
  1  2  2  0
  1 12  1  0
  5  6  1  0
 12 13  1  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
  9 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 16 18  1  0
  8  9  2  0
 16 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA393487

   5-butyl-1-(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: 269.27

Molecular Weight (Monoisotopic): 269.1140

AlogP: 3.63

#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: 0.77

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -1.45

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