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

ID: ALA440977

PubChem CID: 11680599

Max Phase: Preclinical

Molecular Formula: C12H13Cl2N3

Molecular Weight: 270.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1cnnn1-c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C12H13Cl2N3/c1-2-3-5-9-8-15-16-17(9)12-10(13)6-4-7-11(12)14/h4,6-8H,2-3,5H2,1H3

Standard InChI Key:  YWBDXABNUZCLFT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.9432   -4.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -4.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -3.9069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9450   -3.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -4.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6368   -4.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287   -3.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -5.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -5.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6859   -5.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2362   -6.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9789   -7.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291   -7.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -5.7426    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -2.8882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  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
  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
 11 16  1  0
  7  8  1  0
  7 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA440977

   5-butyl-1-(2,6-dichlorophenyl)-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: 270.16

Molecular Weight (Monoisotopic): 269.0487

AlogP: 3.92

#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: 4.50

CX LogD: 4.50

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -1.22

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