1-(4-(trifluoromethyl)phenyl)-4-methyl-1H-1,2,3-triazole

ID: ALA4102680

PubChem CID: 137656724

Max Phase: Preclinical

Molecular Formula: C10H8F3N3

Molecular Weight: 227.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2ccc(C(F)(F)F)cc2)nn1

Standard InChI:  InChI=1S/C10H8F3N3/c1-7-6-16(15-14-7)9-4-2-8(3-5-9)10(11,12)13/h2-6H,1H3

Standard InChI Key:  BEVYCASQTPKVEG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.7586  -13.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4666  -13.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1750  -13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1750  -14.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4692  -14.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586  -14.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509  -14.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9617  -15.5733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1645  -15.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532  -15.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3005  -14.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9341  -15.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827  -13.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827  -12.2983    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905  -13.5290    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5905  -12.7099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  8  7  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
 10 12  1  0
  3 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4102680

   ---

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: 227.19

Molecular Weight (Monoisotopic): 227.0670

AlogP: 2.59

#Rotatable Bonds: 1

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.32

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -2.18

References

1. Shen QK, Liu CF, Zhang HJ, Tian YS, Quan ZS..  (2017)  Design and synthesis of new triazoles linked to xanthotoxin for potent and highly selective anti-gastric cancer agents.,  27  (21): [PMID:28947149] [10.1016/j.bmcl.2017.09.040]

Source

Source(1):

• Scientific Literature