1-(4-chlorophenyl)-4-(ethoxymethyl)-1H-1,2,3-triazole

ID: ALA4162056

Chembl Id: CHEMBL4162056

PubChem CID: 125478479

Max Phase: Preclinical

Molecular Formula: C11H12ClN3O

Molecular Weight: 237.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCc1cn(-c2ccc(Cl)cc2)nn1

Standard InChI:  InChI=1S/C11H12ClN3O/c1-2-16-8-10-7-15(14-13-10)11-5-3-9(12)4-6-11/h3-7H,2,8H2,1H3

Standard InChI Key:  FJULFFCNBYKZJR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4162056

   ---

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: 237.69

Molecular Weight (Monoisotopic): 237.0669

AlogP: 2.46

#Rotatable Bonds: 4

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -2.35

References

1. Gonzaga DTG, Ferreira LBG, Moreira Maramaldo Costa TE, von Ranke NL, Anastácio Furtado Pacheco P, Sposito Simões AP, Arruda JC, Dantas LP, de Freitas HR, de Melo Reis RA, Penido C, Bello ML, Castro HC, Rodrigues CR, Ferreira VF, Faria RX, da Silva FC..  (2017)  1-Aryl-1H- and 2-aryl-2H-1,2,3-triazole derivatives blockade P2X7 receptor in vitro and inflammatory response in vivo.,  139  [PMID:28858765] [10.1016/j.ejmech.2017.08.034]

Source

Source(1):

• Scientific Literature