5-butyl-1-(4-ethynylphenyl)-1H-1,2,3-triazole

ID: ALA237278

PubChem CID: 11701357

Max Phase: Preclinical

Molecular Formula: C14H15N3

Molecular Weight: 225.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#Cc1ccc(-n2nncc2CCCC)cc1

Standard InChI:  InChI=1S/C14H15N3/c1-3-5-6-14-11-15-16-17(14)13-9-7-12(4-2)8-10-13/h2,7-11H,3,5-6H2,1H3

Standard InChI Key:  WYIVVYNLIRBIMG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2307  -16.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0157  -16.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190  -15.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325  -15.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493  -15.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9243  -15.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162  -14.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919  -14.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778  -15.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938  -16.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167  -16.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528  -15.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250  -15.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734  -17.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5237  -17.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664  -18.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8166  -19.1411    0.0000 C   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
  9 12  1  0
  5  6  1  0
 12 13  3  0
  1 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
M  END

Alternative Forms

1. Parent:

   

   ALA237278

   5-butyl-1-(4-ethynylphenyl)-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: 225.29

Molecular Weight (Monoisotopic): 225.1266

AlogP: 2.59

#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: 0.77

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -1.40

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