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

ID: ALA2268934

Cas Number: 58744-94-8

PubChem CID: 6453700

Max Phase: Preclinical

Molecular Formula: C12H12ClN3S2

Molecular Weight: 297.84

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H12ClN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2

Standard InChI Key:  GNRRKFJXGYJVOW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   11.9979  -15.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9979  -16.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7031  -16.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7031  -15.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4084  -15.6505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4129  -16.4686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1925  -16.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6698  -16.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1852  -15.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4334  -14.6148    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492  -17.4930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870  -16.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8956  -16.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120  -16.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1175  -16.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7005  -15.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8855  -15.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9346  -16.0351    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
M  END

Alternative Forms

1. Parent:

   

   ALA2268934

   1H-(1,2,4)Triazolo(1,2-a)pyridazine-1,3(2H)-dithione, 2-(4-chlorophenyl)tetrahydro-

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: 297.84

Molecular Weight (Monoisotopic): 297.0161

AlogP: 3.99

#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: 3.85

CX LogD: 3.85

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -1.20

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