4-(4-bromophenyl)-1,2-diethyl-5-thioxo-1,2,4-triazolidin-3-one

ID: ALA2287117

PubChem CID: 76320137

Max Phase: Preclinical

Molecular Formula: C12H14BrN3OS

Molecular Weight: 328.24

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H14BrN3OS/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:  KSIRXJLLZQUPPW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   36.3196   -2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1350   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5419   -2.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1345   -1.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3160   -1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9127   -2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3591   -2.2451    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   35.0942   -2.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6119   -1.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8355   -1.8421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8379   -2.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.6159   -2.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8707   -3.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8621   -0.8093    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.1729   -1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1783   -3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2559   -0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2662   -3.9541    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:

   

   ALA2287117

   4-(4-Bromophenyl)-1,2-diethyl-5-sulfanylidene-1,2,4-triazolidin-3-one

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: 328.24

Molecular Weight (Monoisotopic): 327.0041

AlogP: 2.97

#Rotatable Bonds: 3

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: 3.43

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: -1.10

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