ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate

C19H29N3O3Si — CID 167438832

IUPACethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nnn1-c1ccc(CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H29N3O3Si/c1-8-24-18(23)17-14(2)20-21-22(17)16-11-9-15(10-12-16)13-25-26(6,7)19(3,4)5/h9-12H,8,13H2,1-7H3
InChIKeyHOUQDODJYYFOSO-UHFFFAOYSA-N
MW375.55 g/mol
LogP4.27
Rot. Bonds6

About ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate

ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate (PubChem CID 167438832) has the molecular formula C19H29N3O3Si and a molecular weight of 375.55 g/mol. Its IUPAC name is ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate
PubChem CID167438832
Molecular FormulaC19H29N3O3Si
Molecular Weight375.55 g/mol
Exact Mass375.20
IUPAC Nameethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nnn1-c1ccc(CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H29N3O3Si/c1-8-24-18(23)17-14(2)20-21-22(17)16-11-9-15(10-12-16)13-25-26(6,7)19(3,4)5/h9-12H,8,13H2,1-7H3
InChIKeyHOUQDODJYYFOSO-UHFFFAOYSA-N
XLogP4.27
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate (CID 167438832) is ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate is CCOC(=O)c1c(C)nnn1-c1ccc(CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate?
The InChIKey is HOUQDODJYYFOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3Si/c1-8-24-18(23)17-14(2)20-21-22(17)16-11-9-15(10-12-16)13-25-26(6,7)19(3,4)5/h9-12H,8,13H2,1-7H3.
What are the key properties of ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate?
ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate has a molecular weight of 375.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 167438832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).