SID4261828

ID: ALA1604932

PubChem CID: 676284

Max Phase: Preclinical

Molecular Formula: C10H10BrN3S

Molecular Weight: 284.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(S)nnc1-c1cccc(Br)c1

Standard InChI:  InChI=1S/C10H10BrN3S/c1-2-14-9(12-13-10(14)15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H,13,15)

Standard InChI Key:  ZTCFXBKTZOKUQK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7520    1.1946    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.6742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723   -0.4443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -1.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951   -0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221   -0.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2  8  1  0
  3  6  1  0
  3  8  1  0
  3 11  1  0
  4  5  1  0
  4  6  2  0
  5  8  2  0
  6  7  1  0
  7  9  1  0
  7 10  2  0
  9 12  2  0
 10 13  1  0
 11 15  1  0
 12 14  1  0
 13 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604932

   5-(3-bromophenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

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: 284.18

Molecular Weight (Monoisotopic): 282.9779

AlogP: 3.02

#Rotatable Bonds: 2

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.46

CX Basic pKa: 1.47

CX LogP: 3.05

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.86

Np Likeness Score: -2.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays