1-(2-(2,4-dichlorophenyl)allyl)-1H-1,2,4-triazole

ID: ALA2269548

Cas Number: 89220-66-6

PubChem CID: 10587009

Max Phase: Preclinical

Molecular Formula: C11H9Cl2N3

Molecular Weight: 254.12

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H9Cl2N3/c1-8(5-16-7-14-6-15-16)10-3-2-9(12)4-11(10)13/h2-4,6-7H,1,5H2

Standard InChI Key:  LIGQIKWAURBLAJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   23.8971  -27.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8959  -28.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6107  -28.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3270  -28.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3242  -27.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6089  -27.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6064  -26.4938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.1812  -28.9708    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   26.0371  -27.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7530  -27.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7562  -28.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901  -29.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3481  -29.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1742  -29.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4240  -29.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0340  -26.4878    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  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269548

   1H-1,2,4-Triazole, 1-[2-(2,4-dichlorophenyl)-2-propenyl]-

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: 254.12

Molecular Weight (Monoisotopic): 253.0174

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.25

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: -1.80

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