[3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane

C17H25BrN4O3Si — CID 67334433

IUPAC[3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCC(c1ccccc1)n1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C17H25BrN4O3Si/c1-17(2,3)26(4,5)25-12-11-14(13-9-7-6-8-10-13)21-15(18)19-16(20-21)22(23)24/h6-10,14H,11-12H2,1-5H3
InChIKeyIEFRVJRPFORXMN-UHFFFAOYSA-N
MW441.40 g/mol
LogP4.95
Rot. Bonds7

About [3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane

[3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane (PubChem CID 67334433) has the molecular formula C17H25BrN4O3Si and a molecular weight of 441.40 g/mol. Its IUPAC name is [3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane
PubChem CID67334433
Molecular FormulaC17H25BrN4O3Si
Molecular Weight441.40 g/mol
Exact Mass440.09
IUPAC Name[3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCC(c1ccccc1)n1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C17H25BrN4O3Si/c1-17(2,3)26(4,5)25-12-11-14(13-9-7-6-8-10-13)21-15(18)19-16(20-21)22(23)24/h6-10,14H,11-12H2,1-5H3
InChIKeyIEFRVJRPFORXMN-UHFFFAOYSA-N
XLogP4.95
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane (CID 67334433) is [3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCCC(c1ccccc1)n1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of [3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane?
The InChIKey is IEFRVJRPFORXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN4O3Si/c1-17(2,3)26(4,5)25-12-11-14(13-9-7-6-8-10-13)21-15(18)19-16(20-21)22(23)24/h6-10,14H,11-12H2,1-5H3.
What are the key properties of [3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane?
[3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane has a molecular weight of 441.40 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-phenylpropoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 67334433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).