[2-(2,4-Dichlorophenyl)-3-[1,2,4]triazol-1-yl-propyl]allylamine

ID: ALA2251929

PubChem CID: 23634975

Max Phase: Preclinical

Molecular Formula: C14H16Cl2N4

Molecular Weight: 311.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCNCC(Cn1cncn1)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C14H16Cl2N4/c1-2-5-17-7-11(8-20-10-18-9-19-20)13-4-3-12(15)6-14(13)16/h2-4,6,9-11,17H,1,5,7-8H2

Standard InChI Key:  PPRLJIWAZGQDPF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.6453   -9.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442  -10.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522  -10.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619  -10.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591   -9.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505   -9.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -8.5307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9362  -10.9843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7652   -9.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -9.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -8.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -8.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776  -10.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211  -11.0448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765  -11.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938  -11.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432  -11.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776   -8.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8837   -8.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -8.5140    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
  9 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251929

   2-(2,4-dichlorophenyl)-N-prop-2-enyl-3-(1,2,4-triazol-1-yl)propan-1-amine

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: 311.22

Molecular Weight (Monoisotopic): 310.0752

AlogP: 3.14

#Rotatable Bonds: 7

Polar Surface Area: 42.74

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.33

CX LogP: 2.96

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -1.48

References

1. Arnoldi A, Dallavalle S, Merlini L, Musso L, Farina G, Moretti M, Jayasinghe L..  (2007)  Synthesis and antifungal activity of a series of N-substituted [2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)]propylamines.,  55  (20): [PMID:17896810] [10.1021/jf071631g]

Source

Source(1):

• Scientific Literature