SID49643026

ID: ALA1602596

Cas Number: 23282-98-6

PubChem CID: 699554

Max Phase: Preclinical

Molecular Formula: C16H15N3OS

Molecular Weight: 297.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1

Standard InChI:  InChI=1S/C16H15N3OS/c1-20-14-9-7-13(8-10-14)15-17-18-16(21)19(15)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,18,21)

Standard InChI Key:  UWLJJENTOJDKBN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.3038    0.2033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542    0.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    0.4333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -0.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -0.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    1.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    2.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2 13  1  0
  2 21  1  0
  3  6  1  0
  3  8  1  0
  3  9  1  0
  4  5  1  0
  4  6  2  0
  5  8  2  0
  6  7  1  0
  7 10  2  0
  7 11  1  0
  9 12  1  0
 10 14  1  0
 11 15  2  0
 12 16  2  0
 12 17  1  0
 13 14  2  0
 13 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:

   

   ALA1602596

   4-benzyl-5-(4-methoxyphenyl)-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: 297.38

Molecular Weight (Monoisotopic): 297.0936

AlogP: 3.29

#Rotatable Bonds: 4

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.91

CX Basic pKa: 1.48

CX LogP: 3.49

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -1.68

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays