2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol

C16H25N3O2Si — CID 11726933

IUPAC2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol
SMILESCOc1ccc(C(O)(CC[Si](C)(C)C)Cn2cncn2)cc1
InChIInChI=1S/C16H25N3O2Si/c1-21-15-7-5-14(6-8-15)16(20,9-10-22(2,3)4)11-19-13-17-12-18-19/h5-8,12-13,20H,9-11H2,1-4H3
InChIKeyUQUSELPXMXMCAB-UHFFFAOYSA-N
MW319.48 g/mol
LogP2.90
Rot. Bonds7

About 2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol

2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol (PubChem CID 11726933) has the molecular formula C16H25N3O2Si and a molecular weight of 319.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol
PubChem CID11726933
Molecular FormulaC16H25N3O2Si
Molecular Weight319.48 g/mol
Exact Mass319.17
IUPAC Name2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol
SMILESCOc1ccc(C(O)(CC[Si](C)(C)C)Cn2cncn2)cc1
InChIInChI=1S/C16H25N3O2Si/c1-21-15-7-5-14(6-8-15)16(20,9-10-22(2,3)4)11-19-13-17-12-18-19/h5-8,12-13,20H,9-11H2,1-4H3
InChIKeyUQUSELPXMXMCAB-UHFFFAOYSA-N
XLogP2.90
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 52.90
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-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol?
The IUPAC name of 2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol (CID 11726933) is 2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol is COc1ccc(C(O)(CC[Si](C)(C)C)Cn2cncn2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol?
The InChIKey is UQUSELPXMXMCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2Si/c1-21-15-7-5-14(6-8-15)16(20,9-10-22(2,3)4)11-19-13-17-12-18-19/h5-8,12-13,20H,9-11H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol?
2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol has a molecular weight of 319.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbutan-2-ol is sourced from PubChem (CID 11726933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).