SID24806851

ID: ALA1388851

Chembl Id: CHEMBL1388851

PubChem CID: 767260

Max Phase: Preclinical

Molecular Formula: C10H11N3S2

Molecular Weight: 237.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)Cn1c(S)nnc1-c1cccs1

Standard InChI:  InChI=1S/C10H11N3S2/c1-7(2)6-13-9(11-12-10(13)14)8-4-3-5-15-8/h3-5H,1,6H2,2H3,(H,12,14)

Standard InChI Key:  XPMCJTVMOPHXLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1388851

   4-(2-methylprop-2-enyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-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: 237.35

Molecular Weight (Monoisotopic): 237.0394

AlogP: 2.87

#Rotatable Bonds: 3

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.94

CX Basic pKa: 1.14

CX LogP: 2.67

CX LogD: 2.57

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.66

Np Likeness Score: -2.81

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays