1-[(3R)-3-(4-Methoxyphenyl)heptyl]-1H-1,2,4-triazole

ID: ALA2229711

PubChem CID: 44227417

Max Phase: Preclinical

Molecular Formula: C16H23N3O

Molecular Weight: 273.38

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H23N3O/c1-3-4-5-14(10-11-19-13-17-12-18-19)15-6-8-16(20-2)9-7-15/h6-9,12-14H,3-5,10-11H2,1-2H3/t14-/m1/s1

Standard InChI Key:  UCIULKFVCITFNF-CQSZACIVSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8152  -23.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140  -23.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289  -24.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452  -23.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424  -23.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271  -22.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007  -22.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862  -23.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6717  -22.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573  -23.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042  -22.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6524  -23.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651  -24.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719  -23.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005  -21.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148  -21.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294  -21.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437  -21.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604  -24.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9617  -25.2046    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  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2229711

   1-[(3R)-3-(4-methoxyphenyl)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: 273.38

Molecular Weight (Monoisotopic): 273.1841

AlogP: 3.65

#Rotatable Bonds: 8

Polar Surface Area: 39.94

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.07

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.71

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