3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one

C22H36N4O2Si — CID 176705819

IUPAC3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2cccc(N3CCC(CCO[Si](C)(C)C(C)(C)C)CC3)c2)n[nH]c1=O
InChIInChI=1S/C22H36N4O2Si/c1-22(2,3)29(5,6)28-15-12-17-10-13-26(14-11-17)19-9-7-8-18(16-19)20-23-24-21(27)25(20)4/h7-9,16-17H,10-15H2,1-6H3,(H,24,27)
InChIKeyYNAPQIBLBQZOLN-UHFFFAOYSA-N
MW416.64 g/mol
LogP4.40
Rot. Bonds6

About 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one

3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 176705819) has the molecular formula C22H36N4O2Si and a molecular weight of 416.64 g/mol. Its IUPAC name is 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID176705819
Molecular FormulaC22H36N4O2Si
Molecular Weight416.64 g/mol
Exact Mass416.26
IUPAC Name3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(-c2cccc(N3CCC(CCO[Si](C)(C)C(C)(C)C)CC3)c2)n[nH]c1=O
InChIInChI=1S/C22H36N4O2Si/c1-22(2,3)29(5,6)28-15-12-17-10-13-26(14-11-17)19-9-7-8-18(16-19)20-23-24-21(27)25(20)4/h7-9,16-17H,10-15H2,1-6H3,(H,24,27)
InChIKeyYNAPQIBLBQZOLN-UHFFFAOYSA-N
XLogP4.40
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.64
LogP ≤ 54.40
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 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one (CID 176705819) is 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(-c2cccc(N3CCC(CCO[Si](C)(C)C(C)(C)C)CC3)c2)n[nH]c1=O.
What is the InChIKey of 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is YNAPQIBLBQZOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2Si/c1-22(2,3)29(5,6)28-15-12-17-10-13-26(14-11-17)19-9-7-8-18(16-19)20-23-24-21(27)25(20)4/h7-9,16-17H,10-15H2,1-6H3,(H,24,27).
What are the key properties of 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one?
3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 416.64 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]phenyl]-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 176705819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).