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

ID: ALA2289022

PubChem CID: 13060404

Max Phase: Preclinical

Molecular Formula: C13H14BrN3O2

Molecular Weight: 324.18

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H14BrN3O2/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:  DVLPKEKNQYKWJX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.7877  -13.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651  -13.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804  -12.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822  -13.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908  -13.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072  -13.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7127  -13.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2958  -12.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807  -12.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299  -13.0717    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0286  -11.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445  -14.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036  -12.6909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082  -13.5053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716  -14.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584  -12.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729  -13.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610  -12.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144  -13.1166    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:

   

   ALA2289022

   2-(4-bromophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,2-a]diazepine-1,3-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: 324.18

Molecular Weight (Monoisotopic): 323.0269

AlogP: 1.75

#Rotatable Bonds: 1

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: 2.68

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -0.69

References

1. 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