1-(4-bromophenyl)-4-butyl-1H-1,2,3-triazole

ID: ALA237695

PubChem CID: 11536455

Max Phase: Preclinical

Molecular Formula: C12H14BrN3

Molecular Weight: 280.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1cn(-c2ccc(Br)cc2)nn1

Standard InChI:  InChI=1S/C12H14BrN3/c1-2-3-4-11-9-16(15-14-11)12-7-5-10(13)6-8-12/h5-9H,2-4H2,1H3

Standard InChI Key:  QPQJBKGFJXNKHM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.7098    1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    3.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    3.2588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    2.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    2.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    3.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289    3.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431    2.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8270    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    1.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    2.5937    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  3  4  2  0
  8  9  2  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
  9 12  1  0
  5  6  1  0
  2 13  1  0
 13 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA237695

   1-(4-bromophenyl)-4-butyl-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: 280.17

Molecular Weight (Monoisotopic): 279.0371

AlogP: 3.37

#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: 0.25

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.86

Np Likeness Score: -1.93

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