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

ID: ALA2288588

Chembl Id: CHEMBL2288588

PubChem CID: 10505337

Max Phase: Preclinical

Molecular Formula: C21H15Cl3N4O2S

Molecular Weight: 493.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OCc2n[nH]c(=S)n2/N=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)ccc1Cl

Standard InChI:  InChI=1S/C21H15Cl3N4O2S/c1-12-8-14(3-6-17(12)23)29-11-20-26-27-21(31)28(20)25-10-15-4-7-19(30-15)16-5-2-13(22)9-18(16)24/h2-10H,11H2,1H3,(H,27,31)/b25-10+

Standard InChI Key:  IKEJHGLLMOYVBB-KIBLKLHPSA-N

Alternative Forms

1. Parent:

   

   ALA2288588

   3-[(4-chloro-3-methylphenoxy)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: 493.80

Molecular Weight (Monoisotopic): 491.9981

AlogP: 6.93

#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: 6.94

CX LogD: 6.63

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.23

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