2-(4-chloro-2-methylphenyl)tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dithione

ID: ALA2268921

PubChem CID: 76323184

Max Phase: Preclinical

Molecular Formula: C13H14ClN3S2

Molecular Weight: 311.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)ccc1-n1c(=S)n2n(c1=S)CCCC2

Standard InChI:  InChI=1S/C13H14ClN3S2/c1-9-8-10(14)4-5-11(9)17-12(18)15-6-2-3-7-16(15)13(17)19/h4-5,8H,2-3,6-7H2,1H3

Standard InChI Key:  CRCQVECXWJGIFN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.3566  -21.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566  -22.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619  -22.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619  -20.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672  -21.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717  -22.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513  -22.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286  -21.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440  -21.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922  -20.2815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080  -23.1597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8458  -21.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544  -22.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0708  -22.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763  -21.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0593  -20.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443  -21.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934  -21.7018    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8477  -23.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  7 11  2  0
  8 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
 13 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2268921

   2-(4-Chloro-2-methylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dithione

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: 311.86

Molecular Weight (Monoisotopic): 311.0318

AlogP: 4.29

#Rotatable Bonds: 1

Polar Surface Area: 14.79

Molecular Species: ┄

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -1.32

References

1. IHARA T, IIDA T, TAKASUKA S, KOHNO H, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1995)  Peroxidizing Phytotoxic Activity of 1, 3, 4-Thiadiazolidine-2-thiones and 1, 2, 4-Triazolidine-3, 5-dithiones,  20  (1): [10.1584/jpestics.20.41]

Source

Source(1):

• Scientific Literature