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

ID: ALA2288586

Chembl Id: CHEMBL2288586

PubChem CID: 10504882

Max Phase: Preclinical

Molecular Formula: C20H13Cl3N4O2S

Molecular Weight: 479.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=c1[nH]nc(COc2ccc(Cl)cc2)n1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1

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

Standard InChI Key:  UYTNZVYSLRLLLE-YSURURNPSA-N

Alternative Forms

1. Parent:

   

   ALA2288586

   3-[(4-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: -1.95

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