2-phenyltetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2H)-dithione

ID: ALA2268933

Cas Number: 61653-54-1

PubChem CID: 186746

Max Phase: Preclinical

Molecular Formula: C12H13N3S2

Molecular Weight: 263.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1n(-c2ccccc2)c(=S)n2n1CCCC2

Standard InChI:  InChI=1S/C12H13N3S2/c16-11-13-8-4-5-9-14(13)12(17)15(11)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

Standard InChI Key:  XEVNVRZVXJEGHD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.5094  -15.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5094  -16.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146  -16.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146  -15.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199  -15.6257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244  -16.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040  -16.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813  -16.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967  -15.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449  -14.5901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607  -17.4682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985  -16.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071  -16.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2235  -16.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290  -16.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120  -15.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970  -15.3159    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
M  END

Alternative Forms

1. Parent:

   

   ALA2268933

   2-Phenyltetrahydro-1h-[1,2,4]triazolo[1,2-a]pyridazine-1,3(2h)-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: 263.39

Molecular Weight (Monoisotopic): 263.0551

AlogP: 3.33

#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: 3.25

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.73

Np Likeness Score: -0.97

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