4-(4-bromophenyl)-1,2-dimethyl-1,2,4-triazolidine-3,5-dithione

ID: ALA2287115

PubChem CID: 76312915

Max Phase: Preclinical

Molecular Formula: C10H10BrN3S2

Molecular Weight: 316.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=S)n(-c2ccc(Br)cc2)c(=S)n1C

Standard InChI:  InChI=1S/C10H10BrN3S2/c1-12-9(15)14(10(16)13(12)2)8-5-3-7(11)4-6-8/h3-6H,1-2H3

Standard InChI Key:  GTNZCENUJTWFLN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   23.5417   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3571   -2.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7640   -2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3566   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5381   -1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1348   -2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5812   -2.2699    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   22.3163   -2.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8340   -1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0576   -1.8669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0600   -2.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8380   -2.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0929   -3.7106    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0842   -0.8341    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.4004   -3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3950   -1.3885    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
 11 15  1  0
 10 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287115

   4-(4-Bromophenyl)-1,2-dimethyl-1,2,4-triazolidine-3,5-dithione

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: 316.25

Molecular Weight (Monoisotopic): 314.9500

AlogP: 3.38

#Rotatable Bonds: 1

Polar Surface Area: 14.79

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -1.21

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