2-(4-bromophenyl)dihydropyrazolo[1,2-a][1,2,4]triazole-1,3(2H,5H)-dithione

ID: ALA2287124

PubChem CID: 76327362

Max Phase: Preclinical

Molecular Formula: C11H10BrN3S2

Molecular Weight: 328.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1n(-c2ccc(Br)cc2)c(=S)n2n1CCC2

Standard InChI:  InChI=1S/C11H10BrN3S2/c12-8-2-4-9(5-3-8)15-10(16)13-6-1-7-14(13)11(15)17/h2-5H,1,6-7H2

Standard InChI Key:  CMSFZVSAFKVXCD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   22.6277   -3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0775   -3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1368   -2.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8995   -2.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8596   -3.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6105   -3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1146   -3.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6751   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9658   -1.8024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   24.8242   -4.6533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.9307   -3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3013   -4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1167   -4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5608   -3.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1835   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3693   -2.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3770   -3.3995    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  4  3  1  0
  3  1  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  2  0
  6 10  2  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287124

   2-(4-bromophenyl)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-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: 328.26

Molecular Weight (Monoisotopic): 326.9500

AlogP: 3.71

#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: 3.50

CX LogD: 3.50

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -1.13

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