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

ID: ALA2229714

PubChem CID: 44227420

Max Phase: Preclinical

Molecular Formula: C16H23N3

Molecular Weight: 257.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](CCn1cncn1)c1ccc(C)cc1

Standard InChI:  InChI=1S/C16H23N3/c1-3-4-5-15(10-11-19-13-17-12-18-19)16-8-6-14(2)7-9-16/h6-9,12-13,15H,3-5,10-11H2,1-2H3/t15-/m0/s1

Standard InChI Key:  YVBGZEAQOXYMBE-HNNXBMFYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   28.2734  -22.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2722  -22.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9871  -23.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7035  -22.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7006  -22.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9853  -21.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5588  -21.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8444  -22.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1299  -21.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4155  -22.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6624  -21.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1106  -22.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5233  -23.0763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3301  -22.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5587  -20.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2730  -20.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9876  -20.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7019  -20.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4186  -23.3255    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
  4 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229714

   1-[(3S)-3-(4-methylphenyl)heptyl]-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: 257.38

Molecular Weight (Monoisotopic): 257.1892

AlogP: 3.95

#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: 4.31

CX LogD: 4.31

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -0.88

References

1. 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]

2. 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