3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline

C13H17F3N4Si — CID 141153049

IUPAC3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline
SMILESC[Si](C)(C)Cn1cc(-c2ccc(N)cc2C(F)(F)F)nn1
InChIInChI=1S/C13H17F3N4Si/c1-21(2,3)8-20-7-12(18-19-20)10-5-4-9(17)6-11(10)13(14,15)16/h4-7H,8,17H2,1-3H3
InChIKeyPSQJXZINEGPRCM-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.42
Rot. Bonds3

About 3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline

3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline (PubChem CID 141153049) has the molecular formula C13H17F3N4Si and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline.

Molecular Properties

Compound Name3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline
PubChem CID141153049
Molecular FormulaC13H17F3N4Si
Molecular Weight314.39 g/mol
Exact Mass314.12
IUPAC Name3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline
SMILESC[Si](C)(C)Cn1cc(-c2ccc(N)cc2C(F)(F)F)nn1
InChIInChI=1S/C13H17F3N4Si/c1-21(2,3)8-20-7-12(18-19-20)10-5-4-9(17)6-11(10)13(14,15)16/h4-7H,8,17H2,1-3H3
InChIKeyPSQJXZINEGPRCM-UHFFFAOYSA-N
XLogP3.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline?
The IUPAC name of 3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline (CID 141153049) is 3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline.
What is the SMILES notation for 3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline?
The canonical SMILES for 3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline is C[Si](C)(C)Cn1cc(-c2ccc(N)cc2C(F)(F)F)nn1.
What is the InChIKey of 3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline?
The InChIKey is PSQJXZINEGPRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4Si/c1-21(2,3)8-20-7-12(18-19-20)10-5-4-9(17)6-11(10)13(14,15)16/h4-7H,8,17H2,1-3H3.
What are the key properties of 3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline?
3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline has a molecular weight of 314.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4-[1-(trimethylsilylmethyl)triazol-4-yl]aniline is sourced from PubChem (CID 141153049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).