2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

C8H12F3N3O2 — CID 90542320

IUPAC2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCOCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C8H12F3N3O2/c1-3-16-5-4-14-7(15)13(2)6(12-14)8(9,10)11/h3-5H2,1-2H3
InChIKeyROZIQVGLNOFBRQ-UHFFFAOYSA-N
MW239.20 g/mol
LogP0.64
Rot. Bonds4

About 2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one

2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 90542320) has the molecular formula C8H12F3N3O2 and a molecular weight of 239.20 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID90542320
Molecular FormulaC8H12F3N3O2
Molecular Weight239.20 g/mol
Exact Mass239.09
IUPAC Name2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCCOCCn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C8H12F3N3O2/c1-3-16-5-4-14-7(15)13(2)6(12-14)8(9,10)11/h3-5H2,1-2H3
InChIKeyROZIQVGLNOFBRQ-UHFFFAOYSA-N
XLogP0.64
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 90542320) is 2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is CCOCCn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is ROZIQVGLNOFBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2/c1-3-16-5-4-14-7(15)13(2)6(12-14)8(9,10)11/h3-5H2,1-2H3.
What are the key properties of 2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 239.20 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 90542320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).