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

ID: ALA2268922

PubChem CID: 76315867

Max Phase: Preclinical

Molecular Formula: C12H11ClFN3S2

Molecular Weight: 315.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc(Cl)ccc1-n1c(=S)n2n(c1=S)CCCC2

Standard InChI:  InChI=1S/C12H11ClFN3S2/c13-8-3-4-10(9(14)7-8)17-11(18)15-5-1-2-6-16(15)12(17)19/h3-4,7H,1-2,5-6H2

Standard InChI Key:  AWEAXPJRMRGYHL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   11.8451  -21.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8451  -22.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5504  -22.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5504  -20.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2557  -21.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2602  -22.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0398  -22.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171  -21.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325  -21.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2807  -20.3063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2965  -23.1845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3343  -21.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7429  -22.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5593  -22.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9648  -21.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5478  -21.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7328  -21.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7819  -21.7265    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.3362  -23.1557    0.0000 F   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
M  END

Alternative Forms

1. Parent:

   

   ALA2268922

   2-(4-Chloro-2-fluorophenyl)-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: 315.83

Molecular Weight (Monoisotopic): 315.0067

AlogP: 4.13

#Rotatable Bonds: 1

Polar Surface Area: 14.79

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.49

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