4-Benzyl-5-isobutyl-4H-1,2,4-triazole-3-thiol

ID: ALA4525534

PubChem CID: 146953994

Max Phase: Preclinical

Molecular Formula: C13H17N3S

Molecular Weight: 247.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Cc1nnc(S)n1Cc1ccccc1

Standard InChI:  InChI=1S/C13H17N3S/c1-10(2)8-12-14-15-13(17)16(12)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,17)

Standard InChI Key:  AJGUHFRLVDCESP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6756  -20.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500  -20.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190  -19.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017  -19.3913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0277  -20.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438  -20.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519  -19.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680  -20.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438  -19.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6557  -21.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1199  -20.4721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383  -21.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430  -21.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261  -21.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058  -22.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083  -23.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224  -22.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  2 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525534

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 247.37

Molecular Weight (Monoisotopic): 247.1143

AlogP: 2.81

#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: 8.05

CX Basic pKa: 2.19

CX LogP: 3.18

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

Np Likeness Score: -1.71

References

1. Chen D, Chen Y, Lian F, Chen L, Li Y, Cao D, Wang X, Chen L, Li J, Meng T, Huang M, Geng M, Shen J, Zhang N, Xiong B..  (2019)  Fragment-based drug discovery of triazole inhibitors to block PDEδ-RAS protein-protein interaction.,  163  [PMID:30562696] [10.1016/j.ejmech.2018.12.018]

Source

Source(1):

• Scientific Literature