1-(3,5-bis(trifluoromethyl)benzyl)-4-(4-tert-butylphenyl)-1H-1,2,3-triazole

ID: ALA4745365

PubChem CID: 162649104

Max Phase: Preclinical

Molecular Formula: C21H19F6N3

Molecular Weight: 427.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(-c2cn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nn2)cc1

Standard InChI:  InChI=1S/C21H19F6N3/c1-19(2,3)15-6-4-14(5-7-15)18-12-30(29-28-18)11-13-8-16(20(22,23)24)10-17(9-13)21(25,26)27/h4-10,12H,11H2,1-3H3

Standard InChI Key:  WOQNDFJLDADQJD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.0569  -22.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557  -23.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638  -23.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734  -23.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4706  -22.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620  -22.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1768  -22.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860  -22.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781  -23.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7781  -23.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1841  -22.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349  -22.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924  -22.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4748  -23.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2865  -23.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168  -22.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1293  -21.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3193  -22.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4290  -22.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128  -23.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7575  -21.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426  -22.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636  -24.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558  -25.0961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712  -25.0964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558  -25.5021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491  -22.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489  -21.4163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414  -22.6423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385  -21.8248    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
  5  7  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 11 13  1  0
  8  9  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
  3 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  1 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745365

   ---

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: 427.39

Molecular Weight (Monoisotopic): 427.1483

AlogP: 6.33

#Rotatable Bonds: 3

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.08

CX LogD: 7.08

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.52

References

1. Xu M,Zhao C,Zhu B,Wang L,Zhou H,Yan D,Gu Q,Xu J.  (2021)  Discovering High Potent Hsp90 Inhibitors as Antinasopharyngeal Carcinoma Agents through Fragment Assembling Approach.,  64  (4.0): [PMID:33543615] [10.1021/acs.jmedchem.0c01521]

Source

Source(1):

• Scientific Literature