rac-1-(2-(2,4-dichlorophenyl)-3-(3-phenylpropoxy)propyl)-1H-1,2,4-triazole

ID: ALA2269571

PubChem CID: 76312387

Max Phase: Preclinical

Molecular Formula: C20H21Cl2N3O

Molecular Weight: 390.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(C(COCCCc2ccccc2)Cn2cncn2)c(Cl)c1

Standard InChI:  InChI=1S/C20H21Cl2N3O/c21-18-8-9-19(20(22)11-18)17(12-25-15-23-14-24-25)13-26-10-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,14-15,17H,4,7,10,12-13H2

Standard InChI Key:  YTOUEXOZRHTILO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    6.6724  -29.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3872  -29.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1037  -29.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008  -28.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854  -27.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830  -26.9622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9576  -29.4392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8137  -27.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297  -28.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328  -29.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8667  -29.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248  -30.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9509  -30.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2006  -29.4961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106  -26.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5235  -26.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5204  -25.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9493  -25.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6623  -25.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3747  -25.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871  -25.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0844  -24.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3634  -24.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540  -24.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  9 10  1  0
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  9 16  1  0
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 20 21  1  0
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 26 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269571

   1-[2-(2,4-Dichlorophenyl)-3-(3-phenylpropoxy)propyl]-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: 390.31

Molecular Weight (Monoisotopic): 389.1062

AlogP: 5.02

#Rotatable Bonds: 9

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.05

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -1.10

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