1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol

ID: ALA4280679

Cas Number: 206050-23-9

PubChem CID: 6426669

Max Phase: Preclinical

Molecular Formula: C10H9F2N3O

Molecular Weight: 225.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C10H9F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2

Standard InChI Key:  NQNSXRYFTHGTTO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.0734   -3.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722   -4.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -4.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871   -3.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -5.7189    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656   -3.2648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760   -2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671   -2.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909   -2.4433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732   -3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -3.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -2.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -2.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  3  7  1  0
  1  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4280679

   1-(2,4-Difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol

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: 225.20

Molecular Weight (Monoisotopic): 225.0714

AlogP: 1.29

#Rotatable Bonds: 3

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: 13.53

CX Basic pKa: 2.01

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.86

Np Likeness Score: -2.02

References

1. Zhang Y, Damu GLV, Cui SF, Mi JL, Tangadanchu VKR, Zhou CH..  (2017)  Discovery of potential antifungal triazoles: design, synthesis, biological evaluation, and preliminary antifungal mechanism exploration.,  8  (8): [PMID:30108874] [10.1039/C7MD00112F]

Source

Source(1):

• Scientific Literature