2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid

C13H17N3O3Si — CID 59708590

IUPAC2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid
SMILESC[Si](C)(C)c1cn(-c2cccc(OCC(=O)O)c2)nn1
InChIInChI=1S/C13H17N3O3Si/c1-20(2,3)12-8-16(15-14-12)10-5-4-6-11(7-10)19-9-13(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyWSFFDFVPXSSALY-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.28
Rot. Bonds5

About 2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid

2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid (PubChem CID 59708590) has the molecular formula C13H17N3O3Si and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid
PubChem CID59708590
Molecular FormulaC13H17N3O3Si
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid
SMILESC[Si](C)(C)c1cn(-c2cccc(OCC(=O)O)c2)nn1
InChIInChI=1S/C13H17N3O3Si/c1-20(2,3)12-8-16(15-14-12)10-5-4-6-11(7-10)19-9-13(17)18/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyWSFFDFVPXSSALY-UHFFFAOYSA-N
XLogP1.28
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid (CID 59708590) is 2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid is C[Si](C)(C)c1cn(-c2cccc(OCC(=O)O)c2)nn1.
What is the InChIKey of 2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid?
The InChIKey is WSFFDFVPXSSALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3Si/c1-20(2,3)12-8-16(15-14-12)10-5-4-6-11(7-10)19-9-13(17)18/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid?
2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid has a molecular weight of 291.38 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-trimethylsilyltriazol-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 59708590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).