2-(4-Chlorophenyl)-1-(1H-1,2,4-triazol-1-yl)-4-trimethylsilyl-2-butanol

ID: ALA2268750

PubChem CID: 11012752

Max Phase: Preclinical

Molecular Formula: C15H22ClN3OSi

Molecular Weight: 323.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[Si](C)(C)CCC(O)(Cn1cncn1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H22ClN3OSi/c1-21(2,3)9-8-15(20,10-19-12-17-11-18-19)13-4-6-14(16)7-5-13/h4-7,11-12,20H,8-10H2,1-3H3

Standard InChI Key:  LOXFBDSWMSBABW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.9638   -3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7810   -3.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   -2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821   -4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810   -5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890   -5.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958   -4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7872   -3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4913   -2.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832   -0.9207    0.0000 Si  0  0  0  0  0  4  0  0  0  0  0  0
    6.7953   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660   -0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517   -3.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347   -3.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -5.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764   -4.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7888   -6.3215    0.0000 Cl  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
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  1 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  6 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2268750

   2-(4-Chlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-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: 323.90

Molecular Weight (Monoisotopic): 323.1221

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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