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

ID: ALA2288589

Chembl Id: CHEMBL2288589

PubChem CID: 10553838

Max Phase: Preclinical

Molecular Formula: C20H12Cl4N4O2S

Molecular Weight: 514.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1[nH]nc(COc2ccc(Cl)cc2Cl)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1

Standard InChI:  InChI=1S/C20H12Cl4N4O2S/c21-11-1-4-14(15(23)7-11)17-6-3-13(30-17)9-25-28-19(26-27-20(28)31)10-29-18-5-2-12(22)8-16(18)24/h1-9H,10H2,(H,27,31)/b25-9+

Standard InChI Key:  FGKMBUQUXMVGHM-YCPBAFNGSA-N

Alternative Forms

1. Parent:

   

   ALA2288589

   3-[(2,4-dichlorophenoxy)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: 514.22

Molecular Weight (Monoisotopic): 511.9435

AlogP: 7.28

#Rotatable Bonds: 6

Polar Surface Area: 68.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.32

CX Basic pKa:

CX LogP: 7.03

CX LogD: 6.73

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.22

Np Likeness Score: -1.87

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