SID7977874

ID: ALA1570378

Chembl Id: CHEMBL1570378

Cas Number: 406184-39-2

PubChem CID: 800737

Max Phase: Preclinical

Molecular Formula: C9H8BrN3OS

Molecular Weight: 286.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(S)nnc1-c1cc(Br)ccc1O

Standard InChI:  InChI=1S/C9H8BrN3OS/c1-13-8(11-12-9(13)15)6-4-5(10)2-3-7(6)14/h2-4,14H,1H3,(H,12,15)

Standard InChI Key:  SLYDYXWQQJZQFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1570378

   5-(5-Bromo-2-hydroxyphenyl)-4-methyl-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: 286.15

Molecular Weight (Monoisotopic): 284.9571

AlogP: 2.24

#Rotatable Bonds: 1

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.18

CX Basic pKa: 1.26

CX LogP: 2.39

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays