3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol

C30H37N3O2Si — CID 67912676

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol
SMILESCC(C)(C)[Si](C)(C)OC(CCO)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H37N3O2Si/c1-29(2,3)36(4,5)35-27(21-22-34)28-31-23-32-33(28)30(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27,34H,21-22H2,1-5H3
InChIKeyOSTJULZYQAITQS-UHFFFAOYSA-N
MW499.73 g/mol
LogP6.56
Rot. Bonds9

About 3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol

3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol (PubChem CID 67912676) has the molecular formula C30H37N3O2Si and a molecular weight of 499.73 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol
PubChem CID67912676
Molecular FormulaC30H37N3O2Si
Molecular Weight499.73 g/mol
Exact Mass499.27
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol
SMILESCC(C)(C)[Si](C)(C)OC(CCO)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H37N3O2Si/c1-29(2,3)36(4,5)35-27(21-22-34)28-31-23-32-33(28)30(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27,34H,21-22H2,1-5H3
InChIKeyOSTJULZYQAITQS-UHFFFAOYSA-N
XLogP6.56
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.73
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol (CID 67912676) is 3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol is CC(C)(C)[Si](C)(C)OC(CCO)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol?
The InChIKey is OSTJULZYQAITQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2Si/c1-29(2,3)36(4,5)35-27(21-22-34)28-31-23-32-33(28)30(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27,34H,21-22H2,1-5H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol?
3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol has a molecular weight of 499.73 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-3-(2-trityl-1,2,4-triazol-3-yl)propan-1-ol is sourced from PubChem (CID 67912676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).