2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

C15H20BrF3N4OSi — CID 168817275

IUPAC2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1ncc(-c2nc(C(F)(F)F)n(COCC[Si](C)(C)C)n2)cc1Br
InChIInChI=1S/C15H20BrF3N4OSi/c1-10-12(16)7-11(8-20-10)13-21-14(15(17,18)19)23(22-13)9-24-5-6-25(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyDDBWKWLCXDQQDV-UHFFFAOYSA-N
MW437.34 g/mol
LogP4.74
Rot. Bonds6

About 2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 168817275) has the molecular formula C15H20BrF3N4OSi and a molecular weight of 437.34 g/mol. Its IUPAC name is 2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID168817275
Molecular FormulaC15H20BrF3N4OSi
Molecular Weight437.34 g/mol
Exact Mass436.05
IUPAC Name2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1ncc(-c2nc(C(F)(F)F)n(COCC[Si](C)(C)C)n2)cc1Br
InChIInChI=1S/C15H20BrF3N4OSi/c1-10-12(16)7-11(8-20-10)13-21-14(15(17,18)19)23(22-13)9-24-5-6-25(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyDDBWKWLCXDQQDV-UHFFFAOYSA-N
XLogP4.74
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 168817275) is 2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1ncc(-c2nc(C(F)(F)F)n(COCC[Si](C)(C)C)n2)cc1Br.
What is the InChIKey of 2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is DDBWKWLCXDQQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N4OSi/c1-10-12(16)7-11(8-20-10)13-21-14(15(17,18)19)23(22-13)9-24-5-6-25(2,3)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 437.34 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 168817275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).