3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline

C21H25F3N4O2Si — CID 68631092

IUPAC3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline
SMILESC[Si](C)(C)CCOCn1c(-c2cccc(N)c2)nnc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O2Si/c1-31(2,3)11-10-29-14-28-19(15-6-4-8-17(25)12-15)26-27-20(28)16-7-5-9-18(13-16)30-21(22,23)24/h4-9,12-13H,10-11,14,25H2,1-3H3
InChIKeyWDVIUIFYBAXTLW-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.41
Rot. Bonds8

About 3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline

3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 68631092) has the molecular formula C21H25F3N4O2Si and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline
PubChem CID68631092
Molecular FormulaC21H25F3N4O2Si
Molecular Weight450.54 g/mol
Exact Mass450.17
IUPAC Name3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline
SMILESC[Si](C)(C)CCOCn1c(-c2cccc(N)c2)nnc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H25F3N4O2Si/c1-31(2,3)11-10-29-14-28-19(15-6-4-8-17(25)12-15)26-27-20(28)16-7-5-9-18(13-16)30-21(22,23)24/h4-9,12-13H,10-11,14,25H2,1-3H3
InChIKeyWDVIUIFYBAXTLW-UHFFFAOYSA-N
XLogP5.41
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline (CID 68631092) is 3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline is C[Si](C)(C)CCOCn1c(-c2cccc(N)c2)nnc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is WDVIUIFYBAXTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2Si/c1-31(2,3)11-10-29-14-28-19(15-6-4-8-17(25)12-15)26-27-20(28)16-7-5-9-18(13-16)30-21(22,23)24/h4-9,12-13H,10-11,14,25H2,1-3H3.
What are the key properties of 3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline?
3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 450.54 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(trifluoromethoxy)phenyl]-4-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 68631092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).