2-(4-chloro-2-fluoro-5-isopropoxyphenyl)tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dithione

ID: ALA2268924

PubChem CID: 76334026

Max Phase: Preclinical

Molecular Formula: C15H17ClFN3OS2

Molecular Weight: 373.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(-n2c(=S)n3n(c2=S)CCCC3)c(F)cc1Cl

Standard InChI:  InChI=1S/C15H17ClFN3OS2/c1-9(2)21-13-8-12(11(17)7-10(13)16)20-14(22)18-5-3-4-6-19(18)15(20)23/h7-9H,3-6H2,1-2H3

Standard InChI Key:  YGQJJXAZTDQWBV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   30.9625  -20.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9625  -21.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6677  -22.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6677  -20.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3730  -20.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3775  -21.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1571  -21.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6344  -21.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1498  -20.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3980  -19.8729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.4139  -22.7511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.4516  -21.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8602  -22.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6766  -22.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0821  -21.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6652  -20.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8501  -20.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8992  -21.2932    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.4535  -22.7223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.0673  -19.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.8845  -19.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2866  -19.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2995  -20.5762    0.0000 C   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
 13 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2268924

   2-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-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: 373.91

Molecular Weight (Monoisotopic): 373.0486

AlogP: 4.91

#Rotatable Bonds: 3

Polar Surface Area: 24.02

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -1.26

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