1-3-[4-(tert-butyl) phenyl]-(1,2,4-triazol-4-yl)]-3-phenol

ID: ALA211284

PubChem CID: 10171702

Max Phase: Preclinical

Molecular Formula: C18H19N3O

Molecular Weight: 293.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(-c2nncn2-c2cccc(O)c2)cc1

Standard InChI:  InChI=1S/C18H19N3O/c1-18(2,3)14-9-7-13(8-10-14)17-20-19-12-21(17)15-5-4-6-16(22)11-15/h4-12,22H,1-3H3

Standard InChI Key:  UUMJQKKUJAZEEG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.0157   -6.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -5.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093   -4.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384   -4.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6889   -5.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -6.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -6.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -7.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850   -6.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2040   -6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7254   -7.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -8.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -8.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -8.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971   -7.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699   -8.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -7.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -7.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2589   -7.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  6  1  0
  2  6  1  0
  2  3  2  0
 12 13  2  0
  6  7  2  0
 13 14  1  0
  1  2  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  3  4  1  0
 16 17  2  0
 17 12  1  0
  1 12  1  0
  8  9  2  0
 16 18  1  0
  4  5  2  0
  9 19  1  0
  9 10  1  0
 19 20  1  0
  5  1  1  0
 19 21  1  0
 10 11  2  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA211284

   1-{3-[4-(Tert-butyl) phenyl]-(1,2,4-triazol-4-yl)}-3-phenol

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: 293.37

Molecular Weight (Monoisotopic): 293.1528

AlogP: 3.94

#Rotatable Bonds: 2

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.02

CX Basic pKa: 1.76

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.33

References

1. Zhang Q, Keenan SM, Peng Y, Nair AC, Yu SJ, Howells RD, Welsh WJ..  (2006)  Discovery of novel triazole-based opioid receptor antagonists.,  49  (14): [PMID:16821764] [10.1021/jm0601250]

Source

Source(1):

• Scientific Literature