1-(4-bromo-2,6-dichlorophenyl)-5-butyl-1H-1,2,3-triazole

ID: ALA392618

PubChem CID: 11703017

Max Phase: Preclinical

Molecular Formula: C12H12BrCl2N3

Molecular Weight: 349.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1cnnn1-c1c(Cl)cc(Br)cc1Cl

Standard InChI:  InChI=1S/C12H12BrCl2N3/c1-2-3-4-9-7-16-17-18(9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3

Standard InChI Key:  JOZVKTPIHGTDAV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   15.3390  -22.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1241  -22.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1273  -21.2735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3408  -21.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8576  -21.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0326  -21.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6245  -20.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003  -20.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3861  -21.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8022  -22.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6250  -22.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0401  -23.1093    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.0393  -20.2548    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5611  -21.6813    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.0818  -23.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6320  -23.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3748  -24.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9250  -25.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
 11 12  1  0
  5  6  1  0
  7 13  1  0
  9 14  1  0
  6  7  2  0
  1 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA392618

   1-(4-bromo-2,6-dichlorophenyl)-5-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: 349.06

Molecular Weight (Monoisotopic): 346.9592

AlogP: 4.68

#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: 0.75

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: -1.11

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