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

ID: ALA2287112

PubChem CID: 62897105

Max Phase: Preclinical

Molecular Formula: C8H6BrN3OS

Molecular Weight: 272.13

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1

Standard InChI:  InChI=1S/C8H6BrN3OS/c9-5-1-3-6(4-2-5)12-7(13)10-11-8(12)14/h1-4H,(H,10,13)(H,11,14)

Standard InChI Key:  DBGGWRJBRWVTKQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.4049   -2.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203   -2.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444   -1.9603    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1796   -1.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -1.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9233   -2.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7012   -2.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -3.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -0.5245    0.0000 S   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
M  END

Alternative Forms

1. Parent:

   

   ALA2287112

   4-(4-Bromophenyl)-5-thioxo-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: 272.13

Molecular Weight (Monoisotopic): 270.9415

AlogP: 1.99

#Rotatable Bonds: 1

Polar Surface Area: 53.58

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.14

CX Basic pKa: ┄

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: -1.24

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