1-(Butyl)-3-((1H-benzo[d]1,2,3-triazol-1-yl)methyl)imidazolium chloride

ID: ALA3759630

PubChem CID: 127027683

Max Phase: Preclinical

Molecular Formula: C14H18ClN5

Molecular Weight: 256.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCn1cc[n+](Cn2nnc3ccccc32)c1.[Cl-]

Standard InChI:  InChI=1S/C14H18N5.ClH/c1-2-3-8-17-9-10-18(11-17)12-19-14-7-5-4-6-13(14)15-16-19;/h4-7,9-11H,2-3,8,12H2,1H3;1H/q+1;/p-1

Standard InChI Key:  MLVOKUNWVKCCRZ-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.7886    3.8517    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    4.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    2.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359    4.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    5.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    6.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    7.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    8.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  6  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  8 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 12 13  2  0
  7  8  1  0
  3  7  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 17  1  0
M  CHG  2   1  -1   3   1
M  END

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: 256.33

Molecular Weight (Monoisotopic): 256.1557

AlogP: 1.83

#Rotatable Bonds: 5

Polar Surface Area: 39.52

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.17

CX LogP: -0.78

CX LogD: -0.78

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.65

Np Likeness Score: -1.66

References

1. Karataş MO, Uslu H, Alıcı B, Gökçe B, Gencer N, Arslan O, Arslan NB, Özdemir N..  (2016)  Functionalized imidazolium and benzimidazolium salts as paraoxonase 1 inhibitors: Synthesis, characterization and molecular docking studies.,  24  (6): [PMID:26879855] [10.1016/j.bmc.2016.02.012]

Source

Source(1):

• Scientific Literature