1-(3-Fluorophenyl)-1,2,3-triazole

ID: ALA4870439

PubChem CID: 13106110

Max Phase: Preclinical

Molecular Formula: C8H6FN3

Molecular Weight: 163.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1cccc(-n2ccnn2)c1

Standard InChI:  InChI=1S/C8H6FN3/c9-7-2-1-3-8(6-7)12-5-4-10-11-12/h1-6H

Standard InChI Key:  ITZSHUOGKVOROD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   34.2587  -19.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2576  -20.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9656  -20.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6753  -20.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6724  -19.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9638  -19.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5509  -19.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4652  -18.2849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6658  -18.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.2574  -18.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8044  -19.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3786  -19.0904    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  1  7  1  0
  5 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4870439

   1-(3-Fluorophenyl)triazole

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 163.16

Molecular Weight (Monoisotopic): 163.0546

AlogP: 1.41

#Rotatable Bonds: 1

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: 0.45

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.64

Np Likeness Score: -2.65

References

1. Pallesen JS, Narayanan D, Tran KT, Solbak SMØ, Marseglia G, Sørensen LME, Høj LJ, Munafò F, Carmona RMC, Garcia AD, Desu HL, Brambilla R, Johansen TN, Popowicz GM, Sattler M, Gajhede M, Bach A..  (2021)  Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.,  64  (8.0): [PMID:33818106] [10.1021/acs.jmedchem.0c02094]

Source

Source(1):

• Scientific Literature