6-(3-(trifluoromethyl)phenyl)-1,2,4-triazine-3,5-diamine

ID: ALA3272972

PubChem CID: 604040

Max Phase: Preclinical

Molecular Formula: C10H8F3N5

Molecular Weight: 255.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nnc(-c2cccc(C(F)(F)F)c2)c(N)n1

Standard InChI:  InChI=1S/C10H8F3N5/c11-10(12,13)6-3-1-2-5(4-6)7-8(14)16-9(15)18-17-7/h1-4H,(H4,14,15,16,18)

Standard InChI Key:  FZKGZZFECJJTJM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   15.6077   -4.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4249   -4.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8335   -4.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4249   -5.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6077   -5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1991   -4.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3819   -4.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9733   -5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1561   -5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7475   -4.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1561   -4.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9733   -4.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1991   -6.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6507   -4.7194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472   -3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1555   -2.5949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9300   -3.3031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3322   -2.5919    0.0000 F   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
  1  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  6  7  1  0
  5 13  1  0
  3 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3272972

   3,5-Diamino-6-[m-trifluoromethylphenyl]-1,2,4-triazine

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: 255.20

Molecular Weight (Monoisotopic): 255.0732

AlogP: 1.72

#Rotatable Bonds: 1

Polar Surface Area: 90.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.07

CX LogP: 1.60

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: -1.37

References

1. March LC, Bajwa GS, Lee J, Wasti K, Joullíe MM..  (1976)  Antimalarials. 3. 1,2,4-Triazines.,  19  (6): [PMID:781244] [10.1021/jm00228a024]

Source

Source(1):

• Scientific Literature