4-(4-bromophenyl)-1,2-diethyl-1,2,4-triazolidine-3,5-dione

ID: ALA2287116

PubChem CID: 76323794

Max Phase: Preclinical

Molecular Formula: C12H14BrN3O2

Molecular Weight: 312.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(=O)n(-c2ccc(Br)cc2)c(=O)n1CC

Standard InChI:  InChI=1S/C12H14BrN3O2/c1-3-14-11(17)16(12(18)15(14)4-2)10-7-5-9(13)6-8-10/h5-8H,3-4H2,1-2H3

Standard InChI Key:  GNJNUIHMDCDQPZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   30.4465   -3.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2619   -3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6688   -2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2615   -1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4429   -1.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0397   -2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4860   -2.3937    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   29.2212   -2.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7389   -1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9624   -1.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9649   -2.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.7428   -3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9977   -3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9890   -0.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2999   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3052   -3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3829   -0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3931   -4.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  6  8  1  0
 12 13  2  0
  9 14  2  0
 10 15  1  0
 11 16  1  0
 15 17  1  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287116

   4-(4-Bromophenyl)-1,2-diethyl-1,2,4-triazolidine-3,5-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: 312.17

Molecular Weight (Monoisotopic): 311.0269

AlogP: 1.60

#Rotatable Bonds: 3

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: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.79

References

1. 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]

Source

Source(1):

• Scientific Literature