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

ID: ALA4472000

PubChem CID: 155535614

Max Phase: Preclinical

Molecular Formula: C17H14F3N3OS

Molecular Weight: 365.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccccc1-n1cc(COCc2ccccc2S)nn1

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

Standard InChI Key:  QGIQVDLMKSUKGP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.6512  -16.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500  -17.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581  -18.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0677  -17.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649  -16.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563  -16.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539  -15.7203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711  -16.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680  -15.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742  -15.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1834  -15.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725  -16.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0724  -16.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784  -15.9766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292  -15.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2908  -15.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7704  -16.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820  -16.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123  -15.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4248  -15.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148  -15.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269  -14.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847  -13.8909    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383  -13.6614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738  -14.4485    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
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 19 20  1  0
 20 21  2  0
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 22 24  1  0
 22 25  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4472000

   ---

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: 5.82

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: -1.68

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