1-(2-(2,4-dichlorophenyl)-3-(prop-2-ynyloxy)propyl)-1H-1,2,4-triazole

ID: ALA2269569

PubChem CID: 10733718

Max Phase: Preclinical

Molecular Formula: C14H13Cl2N3O

Molecular Weight: 310.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C14H13Cl2N3O/c1-2-5-20-8-11(7-19-10-17-9-18-19)13-4-3-12(15)6-14(13)16/h1,3-4,6,9-11H,5,7-8H2

Standard InChI Key:  LNPUJDWDISOWOE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   35.2324  -20.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2312  -20.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9460  -21.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6623  -20.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6595  -20.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9442  -19.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9416  -18.9185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.5165  -21.3954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.3722  -19.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0882  -20.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0914  -20.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.4253  -21.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6833  -22.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.5094  -22.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591  -21.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.3692  -18.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0820  -18.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0789  -17.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7917  -17.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5046  -16.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  2  0
 11 12  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  9 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269569

   1-[2-(2,4-Dichlorophenyl)-3-prop-2-ynoxypropyl]-1,2,4-triazole

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: 310.18

Molecular Weight (Monoisotopic): 309.0436

AlogP: 3.02

#Rotatable Bonds: 6

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: 2.05

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.61

Np Likeness Score: -1.59

References

1. Arnoldi A, Carzaniga R, Morini G, Merlini L, Farina G..  (2000)  Synthesis, fungicidal activity, and QSAR of a series of 2-dichlorophenyl-3-triazolylpropyl ethers.,  48  (6): [PMID:10888582] [10.1021/jf9906432]

Source

Source(1):

• Scientific Literature