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

ID: ALA2268935

Cas Number: 58744-97-1

PubChem CID: 181187

Max Phase: Preclinical

Molecular Formula: C12H12BrN3S2

Molecular Weight: 342.29

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H12BrN3S2/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:  LXNKRCQRMCZKJB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   22.2045  -15.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2045  -16.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9098  -16.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9098  -15.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6150  -15.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6196  -16.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3991  -16.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8764  -15.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3918  -15.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6400  -14.4002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.6559  -17.2784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6936  -15.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1022  -16.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9186  -16.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3241  -15.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9072  -15.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0921  -15.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1413  -15.8205    0.0000 Br  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:

   

   ALA2268935

   Triazolidinedithione

Molecule Features

Natural Product: Yes

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: 342.29

Molecular Weight (Monoisotopic): 340.9656

AlogP: 4.10

#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: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -1.05

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]

2. IIDA T, UCHIDA A, URAGUCHI R, SATO Y, BoGER P, WAKABAYASHI K.  (1997)  Peroxidizing Phytotoxicities of 1, 2-Dialkyl-1, 2, 4-triazolidines and 3, 4-Dialkyl-1, 3, 4-thiadiazolidines,  22  (4): [10.1584/jpestics.22.303]

3. SHOUDA K, IIDA T, UCHIDA A, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1996)  Peroxidizing Phytotoxicities of 1, 2-Alkylene-1, 2, 4-triazolidines and 3, 4-Alkylene-1, 3, 4-thiadiazolidines,  21  (2): [10.1584/jpestics.21.187]

Source

Source(1):

• Scientific Literature