Penconazole

ID: ALA481474

Cas Number: 66246-88-6

PubChem CID: 91693

Product Number: P135877, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H15Cl2N3

Molecular Weight: 284.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Penconazole | Penconazole|66246-88-6|Topaze|topas|Onmex|Topaz|Topaze C|CGA 71818|Award|1-(2-(2,4-Dichlorophenyl)pentyl)-1H-1,2,4-triazole|1H-1,2,4-Triazole, 1-[2-(2,4-dichlorophenyl)pentyl]-|1-[2-(2,4-dichlorophenyl)pentyl]-1,2,4-triazole|EINECS 266-275-6|UNII-3UN9F9ZJ43|BRN 0541488|3UN9F9ZJ43|DTXSID8042260|1H-1,2,4-Triazole, 1-(2-(2,4-dichlorophenyl)pentyl)-|Penconazol|DTXCID6022260|CHEBI:83993|5-26-01-00149 (Beilstein Handbook Reference)|CGA-71818|Penconazole 10 microg/mL in Cyclohexane|PenconShow More⌵

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

Standard InChI:  InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3

Standard InChI Key:  WKBPZYKAUNRMKP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.4820  -20.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410  -20.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583  -19.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479  -19.3285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9780  -19.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899  -19.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119  -19.3782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6773  -20.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529  -21.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942  -21.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156  -22.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988  -23.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459  -20.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185  -20.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552  -21.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316  -21.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769  -20.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895  -20.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9  2  2  0
  1 10  1  0
 10 11  1  0
 11 12  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 17 18  1  0
 18  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA481474

   PENCONAZOLE

Molecule Features

Natural Product: Yes

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: 284.19

Molecular Weight (Monoisotopic): 283.0643

AlogP: 4.17

#Rotatable Bonds: 5

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: 2.06

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: -1.32

References

1. Müller FM, Staudigel A, Salvenmoser S, Tredup A, Miltenberger R, Herrmann JV..  (2007)  Cross-resistance to medical and agricultural azole drugs in yeasts from the oropharynx of human immunodeficiency virus patients and from environmental Bavarian vine grapes.,  51  (8): [PMID:17548494] [10.1128/aac.00459-07]

2. Sombardier A, Dufour MC, Blancard D, Corio-Costet MF..  (2010)  Sensitivity of Podosphaera aphanis isolates to DMI fungicides: distribution and reduced cross-sensitivity.,  66  (1): [PMID:19728323] [10.1002/ps.1827]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays