2-(((1-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)benzenethiol

ID: ALA4589173

PubChem CID: 155568158

Max Phase: Preclinical

Molecular Formula: C17H14F3N3OS

Molecular Weight: 365.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(-n2cc(COCc3ccccc3S)nn2)cc1

Standard InChI:  InChI=1S/C17H14F3N3OS/c18-17(19,20)13-5-7-15(8-6-13)23-9-14(21-22-23)11-24-10-12-3-1-2-4-16(12)25/h1-9,25H,10-11H2

Standard InChI Key:  WEBLMWITIGIBPU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   14.9845  -10.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9834  -11.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6914  -11.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4011  -11.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3983  -10.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6897  -10.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6872   -9.3314    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1044  -10.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1014   -9.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8075   -8.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5168   -9.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6058  -10.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4058  -10.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8118   -9.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2626   -8.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241   -9.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1037  -10.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9154  -10.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2456   -9.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7582   -8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9482   -8.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0580   -9.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7970   -9.1479    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6668   -9.8283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5216   -8.5123    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
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4589173

   ---

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: 365.38

Molecular Weight (Monoisotopic): 365.0810

AlogP: 4.29

#Rotatable Bonds: 5

Polar Surface Area: 39.94

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.86

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -1.88

References

1. Jia Y, Si L, Lin R, Jin H, Jian W, Yu Q, Yang S..  (2019)  Thiophenol-formaldehyde triazole causes apoptosis induction in ovary cancer cells and prevents tumor growth formation in mice model.,  172  [PMID:30947122] [10.1016/j.ejmech.2019.03.033]

Source

Source(1):

• Scientific Literature