2-(((1-(2,4,6-trichlorophenyl)-1H-1,2,3-triazol-4-yl)methoxy)methyl)benzenethiol

ID: ALA4471191

PubChem CID: 155534858

Max Phase: Preclinical

Molecular Formula: C16H12Cl3N3OS

Molecular Weight: 400.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Sc1ccccc1COCc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1

Standard InChI:  InChI=1S/C16H12Cl3N3OS/c17-11-5-13(18)16(14(19)6-11)22-7-12(20-21-22)9-23-8-10-3-1-2-4-15(10)24/h1-7,24H,8-9H2

Standard InChI Key:  ZUFJLAOCLYLYDM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   15.3519   -4.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3507   -5.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0588   -5.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684   -5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7656   -4.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0570   -3.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0545   -3.1612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4718   -3.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4687   -3.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1749   -2.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8841   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9732   -3.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7731   -4.1268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1791   -3.4175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6299   -2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9915   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4710   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2827   -3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6130   -3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1255   -2.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3155   -2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8296   -1.9257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.4252   -3.0628    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.1399   -4.7361    0.0000 Cl  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
 19 23  1  0
 17 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4471191

   ---

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: 400.72

Molecular Weight (Monoisotopic): 398.9767

AlogP: 5.23

#Rotatable Bonds: 5

Polar Surface Area: 39.94

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.76

CX Basic pKa: ┄

CX LogP: 5.27

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -1.49

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