1-(2-(4-chlorobenzyloxy)-2-(2,4-difluorophenyl)ethyl)-1H-1,2,4-triazole

ID: ALA4285634

PubChem CID: 145991294

Max Phase: Preclinical

Molecular Formula: C17H14ClF2N3O

Molecular Weight: 349.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc(C(Cn2cncn2)OCc2ccc(Cl)cc2)c(F)c1

Standard InChI:  InChI=1S/C17H14ClF2N3O/c18-13-3-1-12(2-4-13)9-24-17(8-23-11-21-10-22-23)15-6-5-14(19)7-16(15)20/h1-7,10-11,17H,8-9H2

Standard InChI Key:  ODZQWMXYOPOBLV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   28.4682  -10.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4671  -11.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1751  -12.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8848  -11.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8819  -10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1733  -10.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1749  -12.9209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   30.5881  -10.4604    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.1709   -9.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8774   -9.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5863   -9.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2928   -9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9998   -9.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7058   -9.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7038   -8.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9899   -8.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2868   -8.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4097   -8.0032    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   28.4620   -9.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7579  -10.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7557   -9.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9820   -9.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5060  -10.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9856  -10.7237    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
  5  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 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
 15 18  1  0
  9 19  1  0
 19 21  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4285634

   ---

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: 349.77

Molecular Weight (Monoisotopic): 349.0793

AlogP: 4.17

#Rotatable Bonds: 6

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: -1.63

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