2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane

C17H21F3N4OSi — CID 139879373

IUPAC2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane
SMILESCCOC(C)n1nc(-c2ncccc2C#C[Si](C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C17H21F3N4OSi/c1-6-25-12(2)24-16(17(18,19)20)22-15(23-24)14-13(8-7-10-21-14)9-11-26(3,4)5/h7-8,10,12H,6H2,1-5H3
InChIKeyWWSGHGYZKCHOOW-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.14
Rot. Bonds4

About 2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane

2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane (PubChem CID 139879373) has the molecular formula C17H21F3N4OSi and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane
PubChem CID139879373
Molecular FormulaC17H21F3N4OSi
Molecular Weight382.46 g/mol
Exact Mass382.14
IUPAC Name2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane
SMILESCCOC(C)n1nc(-c2ncccc2C#C[Si](C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C17H21F3N4OSi/c1-6-25-12(2)24-16(17(18,19)20)22-15(23-24)14-13(8-7-10-21-14)9-11-26(3,4)5/h7-8,10,12H,6H2,1-5H3
InChIKeyWWSGHGYZKCHOOW-UHFFFAOYSA-N
XLogP4.14
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane (CID 139879373) is 2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane is CCOC(C)n1nc(-c2ncccc2C#C[Si](C)(C)C)nc1C(F)(F)F.
What is the InChIKey of 2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane?
The InChIKey is WWSGHGYZKCHOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OSi/c1-6-25-12(2)24-16(17(18,19)20)22-15(23-24)14-13(8-7-10-21-14)9-11-26(3,4)5/h7-8,10,12H,6H2,1-5H3.
What are the key properties of 2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane?
2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane has a molecular weight of 382.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]ethynyl-trimethylsilane is sourced from PubChem (CID 139879373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).