2-(4-bromophenyl)-3-thioxohexahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-1-one

ID: ALA2288785

Cas Number: 58744-73-3

PubChem CID: 443043

Max Phase: Preclinical

Molecular Formula: C12H12BrN3OS

Molecular Weight: 326.22

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H12BrN3OS/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:  JJFWXELSEBZXEF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    8.4278   -7.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278   -8.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331   -8.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331   -6.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8384   -7.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8429   -8.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6224   -8.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997   -7.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6151   -6.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9169   -7.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3255   -8.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1419   -8.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5474   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1305   -6.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3154   -6.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3646   -7.5949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8633   -6.1746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   -9.0528    0.0000 O   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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  9 17  2  0
  7 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288785

   Triazolidinonethione

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: 326.22

Molecular Weight (Monoisotopic): 324.9884

AlogP: 2.73

#Rotatable Bonds: 1

Polar Surface Area: 31.86

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.01

References

1. 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