1-[(3S)-3-Phenylhexyl]-1H-1,2,4-triazole

ID: ALA2228873

PubChem CID: 25170873

Max Phase: Preclinical

Molecular Formula: C14H19N3

Molecular Weight: 229.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC[C@@H](CCn1cncn1)c1ccccc1

Standard InChI:  InChI=1S/C14H19N3/c1-2-6-13(14-7-4-3-5-8-14)9-10-17-12-15-11-16-17/h3-5,7-8,11-13H,2,6,9-10H2,1H3/t13-/m0/s1

Standard InChI Key:  SZFARRKCEJVIPE-ZDUSSCGKSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   11.6291  -11.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6280  -12.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360  -12.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0457  -12.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0428  -11.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3342  -10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9213  -10.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2137  -11.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5059  -10.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7983  -11.3216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523  -10.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5056  -11.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144  -12.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7137  -12.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9211  -10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6287   -9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3365  -10.0950    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
  1  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  7 15  1  6
 15 16  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228873

   1-[(3S)-3-phenylhexyl]-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: 229.33

Molecular Weight (Monoisotopic): 229.1579

AlogP: 3.25

#Rotatable Bonds: 6

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: 2.07

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -0.91

References

1. Cao X, Li F, Hu M, Lu W, Yu GA, Liu SH..  (2008)  Chiral gamma-aryl-1H-1,2,4-triazole derivatives as highly potential antifungal agents: Design, synthesis, structure, and in vitro fungicidal activities.,  56  (23): [PMID:18998696] [10.1021/jf8026843]

2. Cao X, Hu M, Zhang J, Li F, Yang Y, Liu D, Liu SH..  (2009)  Determination of stereoselective interaction between enantiomers of chiral gamma-aryl-1H-1,2,4-triazole derivatives and Penicillium digitatum.,  57  (15): [PMID:19572650] [10.1021/jf901554x]

Source

Source(1):

• Scientific Literature