3-((2-chlorophenoxy)methyl)-4-((5-(2,4-dichlorophenyl)furan-2-yl)methyleneamino)-1H-1,2,4-triazole-5(4H)-thione

ID: ALA2288587

Chembl Id: CHEMBL2288587

PubChem CID: 11798903

Max Phase: Preclinical

Molecular Formula: C20H13Cl3N4O2S

Molecular Weight: 479.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1[nH]nc(COc2ccccc2Cl)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1

Standard InChI:  InChI=1S/C20H13Cl3N4O2S/c21-12-5-7-14(16(23)9-12)17-8-6-13(29-17)10-24-27-19(25-26-20(27)30)11-28-18-4-2-1-3-15(18)22/h1-10H,11H2,(H,26,30)/b24-10+

Standard InChI Key:  MKLQKMMVCZPKNH-YSURURNPSA-N

Alternative Forms

1. Parent:

   

   ALA2288587

   3-[(2-chlorophenoxy)methyl]-4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

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: 479.78

Molecular Weight (Monoisotopic): 477.9825

AlogP: 6.62

#Rotatable Bonds: 6

Polar Surface Area: 68.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.32

CX Basic pKa:

CX LogP: 6.43

CX LogD: 6.12

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.25

Np Likeness Score: -2.06

References

1. Holla BS, Rao BS, Shridhara K, Akberali PM..  (2000)  Studies on arylfuran derivatives. Part XI. Synthesis, characterisation and biological studies on some Mannich bases carrying 2,4-dichlorophenylfurfural moiety.,  55  (5): [PMID:10983278] [10.1016/s0014-827x(00)00033-1]

Source

Source(1):

• Scientific Literature