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

ID: ALA2228879

PubChem CID: 25170874

Max Phase: Preclinical

Molecular Formula: C15H21N3

Molecular Weight: 243.35

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H21N3/c1-2-3-7-15(14-8-5-4-6-9-14)10-11-18-13-16-12-17-18/h4-6,8-9,12-13,15H,2-3,7,10-11H2,1H3/t15-/m0/s1

Standard InChI Key:  VHXVJECKQORHQR-HNNXBMFYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   26.2725  -14.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2714  -15.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9794  -15.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6891  -15.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6863  -14.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9776  -14.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5647  -14.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8571  -14.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1493  -14.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4417  -14.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6957  -14.1470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1490  -14.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5578  -15.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3571  -15.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5645  -13.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2721  -12.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9799  -13.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6875  -12.8477    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
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2228879

   1-[(3S)-3-phenylheptyl]-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: 243.35

Molecular Weight (Monoisotopic): 243.1735

AlogP: 3.64

#Rotatable Bonds: 7

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: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -0.79

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]

3. Cao X, Wang W, Wang S, Bao L..  (2017)  Asymmetric synthesis of novel triazole derivatives and their in vitro antiviral activity and mechanism of action.,  139  [PMID:28858766] [10.1016/j.ejmech.2017.08.057]

Source

Source(1):

• Scientific Literature