6-methyl-1,2,4-triazine-3,5-dithiol

ID: ALA3272977

Cas Number: 452-88-0

PubChem CID: 1241506

Max Phase: Preclinical

Molecular Formula: C4H5N3S2

Molecular Weight: 159.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nnc(S)nc1S

Standard InChI:  InChI=1S/C4H5N3S2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)

Standard InChI Key:  SMAXQSJQYFKAJD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  9  9  0  0  0  0  0  0  0  0999 V2000
    8.7811  -16.7199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258  -15.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618  -16.7759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389  -16.8302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029  -15.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358  -16.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998  -15.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550  -16.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768  -15.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0
  7  2  2  0
  5  9  1  0
  6  5  2  0
  2  8  1  0
  6  4  1  0
  8  1  1  0
  3  6  1  0
  8  3  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3272977

   6-Methyl-1,2,4-triazine-3,5-dithiol

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: 159.24

Molecular Weight (Monoisotopic): 158.9925

AlogP: 0.76

#Rotatable Bonds: ┄

Polar Surface Area: 38.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.85

CX Basic pKa: 1.00

CX LogP: 0.66

CX LogD: 0.05

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.55

Np Likeness Score: -1.46

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