SID22415734

ID: ALA1604633

Cas Number: 114246-71-8

PubChem CID: 801534

Max Phase: Preclinical

Molecular Formula: C16H15N3S

Molecular Weight: 281.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Sc1nnc(CCc2ccccc2)n1-c1ccccc1

Standard InChI:  InChI=1S/C16H15N3S/c20-16-18-17-15(12-11-13-7-3-1-4-8-13)19(16)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,20)

Standard InChI Key:  VXCWKKYFAOEINW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.1889   -2.9988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -2.7688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757   -4.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -4.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7153   -2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  5  1  0
  2  6  1  0
  2  7  1  0
  3  4  1  0
  3  5  2  0
  4  6  2  0
  5  8  1  0
  7  9  2  0
  7 10  1  0
  8 11  1  0
  9 13  1  0
 10 14  2  0
 11 12  1  0
 12 16  2  0
 12 17  1  0
 13 15  2  0
 14 15  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604633

   4-phenyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol

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: 281.38

Molecular Weight (Monoisotopic): 281.0987

AlogP: 3.34

#Rotatable Bonds: 4

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: 8.04

CX Basic pKa: 1.89

CX LogP: 3.96

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -1.58

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays