4-(4-Bromophenyl)-1,2-trimethylene-1,2,4-triazolidine-3-one-5-thione

ID: ALA2289028

PubChem CID: 76327474

Max Phase: Preclinical

Molecular Formula: C11H10BrN3OS

Molecular Weight: 312.19

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H10BrN3OS/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:  DEVMZWUQVDJCIR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.8316   -3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   -3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3407   -2.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034   -2.8421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0635   -3.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8144   -3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184   -3.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8789   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1697   -1.8684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0280   -4.7194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1346   -3.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5052   -4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3206   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7647   -3.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3874   -2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5732   -2.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5809   -3.4655    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:

   

   ALA2289028

   2-(4-bromophenyl)-3-sulfanylidene-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-1-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: 312.19

Molecular Weight (Monoisotopic): 310.9728

AlogP: 2.34

#Rotatable Bonds: 1

Polar Surface Area: 31.86

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -1.09

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