4-(4-Bromophenyl)-1,2-trimethylene-1,2,4-triazolidine-3,5-dione

ID: ALA2289029

PubChem CID: 13060397

Max Phase: Preclinical

Molecular Formula: C11H10BrN3O2

Molecular Weight: 296.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1n(-c2ccc(Br)cc2)c(=O)n2n1CCC2

Standard InChI:  InChI=1S/C11H10BrN3O2/c12-8-2-4-9(5-3-8)15-10(16)13-6-1-7-14(13)11(15)17/h2-5H,1,6-7H2

Standard InChI Key:  FZZYEFJJQQVEDH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.7121   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -3.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -2.7926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -3.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -3.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990   -3.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -1.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -4.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012   -4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6452   -3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679   -2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537   -2.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614   -3.4160    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  4  3  1  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  6 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289029

   2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

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: 296.12

Molecular Weight (Monoisotopic): 294.9956

AlogP: 0.97

#Rotatable Bonds: 1

Polar Surface Area: 48.93

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -0.77

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