2-(4-Fluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-5-trimethylsilyl-2-pentanol

ID: ALA2268757

PubChem CID: 11056346

Max Phase: Preclinical

Molecular Formula: C16H24FN3OSi

Molecular Weight: 321.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[Si](C)(C)CCCC(O)(Cn1cncn1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C16H24FN3OSi/c1-22(2,3)10-4-9-16(21,11-20-13-18-12-19-20)14-5-7-15(17)8-6-14/h5-8,12-13,21H,4,9-11H2,1-3H3

Standard InChI Key:  LEWAVQKAJLLIRW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   12.1753  -11.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9925  -11.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5875  -10.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2936  -12.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925  -13.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0005  -13.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102  -13.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7073  -12.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9987  -11.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028  -10.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   -9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7632  -11.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9462  -11.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7722  -12.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779  -13.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0878  -12.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168   -9.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2290   -8.9399    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
   15.0462   -8.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240   -8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6310   -8.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0003  -14.3324    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9  2  1  0
  2 10  1  0
  3 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
  6 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2268757

   2-(4-Fluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 321.47

Molecular Weight (Monoisotopic): 321.1673

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References

1. Itoh H, Yoneda R, Tobitsuka J, Ohta H, Takahi Y, Tsuda M, Takeshiba H..  (2003)  Synthesis of 1-triazolyl-4-trimethylsilyl-2-butanol and 1-triazolyl-5-trimethylsilyl-2-pentanol derivatives and an investigation of their fungicidal activities.,  51  (9): [PMID:12951461] [10.1248/cpb.51.1113]

Source

Source(1):

• Scientific Literature