2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol

C12H17N3O2Si — CID 134856659

IUPAC2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol
SMILESC[Si](C)(C)c1cn(Cc2cc(O)ccc2O)nn1
InChIInChI=1S/C12H17N3O2Si/c1-18(2,3)12-8-15(14-13-12)7-9-6-10(16)4-5-11(9)17/h4-6,8,16-17H,7H2,1-3H3
InChIKeyKACJEBKAJHFZFF-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.28
Rot. Bonds3

About 2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol

2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol (PubChem CID 134856659) has the molecular formula C12H17N3O2Si and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol
PubChem CID134856659
Molecular FormulaC12H17N3O2Si
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol
SMILESC[Si](C)(C)c1cn(Cc2cc(O)ccc2O)nn1
InChIInChI=1S/C12H17N3O2Si/c1-18(2,3)12-8-15(14-13-12)7-9-6-10(16)4-5-11(9)17/h4-6,8,16-17H,7H2,1-3H3
InChIKeyKACJEBKAJHFZFF-UHFFFAOYSA-N
XLogP1.28
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol?
The IUPAC name of 2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol (CID 134856659) is 2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol?
The canonical SMILES for 2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol is C[Si](C)(C)c1cn(Cc2cc(O)ccc2O)nn1.
What is the InChIKey of 2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol?
The InChIKey is KACJEBKAJHFZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2Si/c1-18(2,3)12-8-15(14-13-12)7-9-6-10(16)4-5-11(9)17/h4-6,8,16-17H,7H2,1-3H3.
What are the key properties of 2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol?
2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol has a molecular weight of 263.37 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-trimethylsilyltriazol-1-yl)methyl]benzene-1,4-diol is sourced from PubChem (CID 134856659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).