4-butyl-1-(2,4,6-trichlorophenyl)-1H-1,2,3-triazole

ID: ALA237486

PubChem CID: 11522355

Max Phase: Preclinical

Molecular Formula: C12H12Cl3N3

Molecular Weight: 304.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1

Standard InChI:  InChI=1S/C12H12Cl3N3/c1-2-3-4-9-7-18(17-16-9)12-10(14)5-8(13)6-11(12)15/h5-7H,2-4H2,1H3

Standard InChI Key:  PJWPWYMCLCQLBD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   14.8015  -16.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5866  -16.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5898  -15.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8033  -15.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3201  -15.8713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951  -15.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0870  -15.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2628  -15.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8486  -15.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2647  -16.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875  -16.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5026  -17.2968    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5018  -14.4423    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.2526  -16.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1641  -17.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8302  -18.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7416  -18.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0236  -15.8688    0.0000 Cl  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
  2 14  1  0
  6  7  2  0
 14 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
  9 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA237486

   4-butyl-1-(2,4,6-trichlorophenyl)-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: 304.61

Molecular Weight (Monoisotopic): 303.0097

AlogP: 4.57

#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: 0.22

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -1.42

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