rac-3-(2-(2,4-dichlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propoxy)propan-1-ol

ID: ALA2269547

PubChem CID: 10520426

Max Phase: Preclinical

Molecular Formula: C14H17Cl2N3O2

Molecular Weight: 330.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCCCOCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C14H17Cl2N3O2/c15-12-2-3-13(14(16)6-12)11(8-21-5-1-4-20)7-19-10-17-9-18-19/h2-3,6,9-11,20H,1,4-5,7-8H2

Standard InChI Key:  ONBFLSKDBKQHQI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   18.4020  -27.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4008  -28.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1156  -29.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8319  -28.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8291  -27.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1138  -27.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1112  -26.6194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.6860  -29.0963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.5419  -27.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2580  -27.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2611  -28.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5950  -29.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8531  -29.9449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6791  -29.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9288  -29.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5389  -26.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2517  -26.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2487  -25.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9615  -24.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6775  -25.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6806  -26.1928    0.0000 O   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  1  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269547

   3-[2-(2,4-Dichlorophenyl)-3-(1,2,4-triazol-1-yl)propoxy]propan-1-ol

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: 330.22

Molecular Weight (Monoisotopic): 329.0698

AlogP: 2.77

#Rotatable Bonds: 8

Polar Surface Area: 60.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.05

CX LogP: 1.92

CX LogD: 1.92

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -0.99

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