3-methyl-5-(3-pyridyl)-1,2,4-thiadiazole

ID: ALA2272950

PubChem CID: 14763500

Max Phase: Preclinical

Molecular Formula: C8H7N3S

Molecular Weight: 177.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nsc(-c2cccnc2)n1

Standard InChI:  InChI=1S/C8H7N3S/c1-6-10-8(12-11-6)7-3-2-4-9-5-7/h2-5H,1H3

Standard InChI Key:  PLRFDKKPAQZTFT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   11.3665   -6.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3654   -6.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0802   -7.2862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7966   -6.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7938   -6.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -5.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4859   -5.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574   -5.8857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7738   -5.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3215   -4.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5256   -4.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5978   -5.2820    0.0000 C   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
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  5  7  1  0
  9 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272950

   3-Methyl-5-pyridin-3-yl-1,2,4-thiadiazole

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: 177.23

Molecular Weight (Monoisotopic): 177.0361

AlogP: 1.91

#Rotatable Bonds: 1

Polar Surface Area: 38.67

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.87

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.67

Np Likeness Score: -1.94

References

1. Suzuki J, Okamura D, Gushikawa T, Hirai K, Ando T.  (2011)  Synthesis and insecticidal activity of 1,2,4-oxadiazole and 1,2,4-thiadiazole derivatives,  36  (3): [10.1584/jpestics.G11-28]

Source

Source(1):

• Scientific Literature