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

ID: ALA4590131

PubChem CID: 155567975

Max Phase: Preclinical

Molecular Formula: C16H14FN3OS

Molecular Weight: 315.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Fc1ccccc1-n1cc(COCc2ccccc2S)nn1

Standard InChI:  InChI=1S/C16H14FN3OS/c17-14-6-2-3-7-15(14)20-9-13(18-19-20)11-21-10-12-5-1-4-8-16(12)22/h1-9,22H,10-11H2

Standard InChI Key:  JHNLDAVONXSICG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.8039   -5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027   -6.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -6.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204   -6.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176   -5.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -5.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066   -4.4943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -5.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207   -4.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269   -4.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361   -4.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -5.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2251   -5.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6311   -4.7506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0819   -4.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4435   -4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9231   -5.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7347   -5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0650   -4.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5775   -3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7675   -3.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2817   -3.2588    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
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4590131

   ---

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: 315.37

Molecular Weight (Monoisotopic): 315.0842

AlogP: 3.41

#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: 5.79

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 2.38

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.73

Np Likeness Score: -1.94

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