2-(4-bromophenyl)tetrahydro-[1,2,4]triazolo[1,2-a][1,2]diazepine-1,3(2H,5H)-dithione

ID: ALA2287125

PubChem CID: 76316440

Max Phase: Preclinical

Molecular Formula: C13H14BrN3S2

Molecular Weight: 356.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCCCC2

Standard InChI:  InChI=1S/C13H14BrN3S2/c14-10-4-6-11(7-5-10)17-12(18)15-8-2-1-3-9-16(15)13(17)19/h4-7H,1-3,8-9H2

Standard InChI Key:  CUZOSVZQNXULTO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   27.1355  -13.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6128  -12.8168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1282  -12.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4300  -12.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8386  -13.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6550  -13.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0604  -12.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6435  -12.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8285  -12.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8776  -12.7993    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   27.3764  -11.3791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.3922  -14.2573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.3531  -12.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3559  -13.2329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7153  -13.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7059  -11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9133  -13.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9045  -12.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5547  -12.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0
  1  2  1  0
  2  3  1  0
  3 13  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  1  0
  3 11  2  0
  1 12  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287125

   2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,2-a]diazepine-1,3-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: 356.31

Molecular Weight (Monoisotopic): 354.9813

AlogP: 4.49

#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: 4.46

CX LogD: 4.46

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -1.02

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]

2. 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