2-(4-(4-chlorobenzyloxy)phenyl)tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dithione

ID: ALA2268936

PubChem CID: 20291482

Max Phase: Preclinical

Molecular Formula: C19H18ClN3OS2

Molecular Weight: 403.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1n(-c2ccc(OCc3ccc(Cl)cc3)cc2)c(=S)n2n1CCCC2

Standard InChI:  InChI=1S/C19H18ClN3OS2/c20-15-5-3-14(4-6-15)13-24-17-9-7-16(8-10-17)23-18(25)21-11-1-2-12-22(21)19(23)26/h3-10H,1-2,11-13H2

Standard InChI Key:  ICWZLHMSHBPTCG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   31.1152  -15.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1152  -16.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8205  -16.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8205  -14.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5257  -15.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5302  -16.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3098  -16.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7871  -15.6192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3025  -14.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5507  -14.1815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.5666  -17.0596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.6043  -15.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0129  -16.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8293  -16.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2348  -15.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8179  -14.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0028  -14.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0520  -15.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.4654  -16.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2826  -16.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6907  -17.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5072  -17.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9117  -16.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4938  -15.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6788  -15.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7288  -16.2842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
 23 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2268936

   2-[4-[(4-Chlorophenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dithione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 403.96

Molecular Weight (Monoisotopic): 403.0580

AlogP: 5.57

#Rotatable Bonds: 4

Polar Surface Area: 24.02

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.42

CX LogD: 5.42

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.07

References

1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1995)  Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones,  20  (1): [10.1584/jpestics.20.41]

Source

Source(1):

• Scientific Literature