4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one

C7H10F3N3O2 — CID 115773655

IUPAC4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one
SMILESCn1cnn(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C7H10F3N3O2/c1-12-5-11-13(6(12)14)2-3-15-4-7(8,9)10/h5H,2-4H2,1H3
InChIKeyHXMULBJXEHXEMR-UHFFFAOYSA-N
MW225.17 g/mol
LogP0.16
Rot. Bonds4

About 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one

4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one (PubChem CID 115773655) has the molecular formula C7H10F3N3O2 and a molecular weight of 225.17 g/mol. Its IUPAC name is 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one
PubChem CID115773655
Molecular FormulaC7H10F3N3O2
Molecular Weight225.17 g/mol
Exact Mass225.07
IUPAC Name4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one
SMILESCn1cnn(CCOCC(F)(F)F)c1=O
InChIInChI=1S/C7H10F3N3O2/c1-12-5-11-13(6(12)14)2-3-15-4-7(8,9)10/h5H,2-4H2,1H3
InChIKeyHXMULBJXEHXEMR-UHFFFAOYSA-N
XLogP0.16
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.16
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 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one (CID 115773655) is 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one is Cn1cnn(CCOCC(F)(F)F)c1=O.
What is the InChIKey of 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one?
The InChIKey is HXMULBJXEHXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O2/c1-12-5-11-13(6(12)14)2-3-15-4-7(8,9)10/h5H,2-4H2,1H3.
What are the key properties of 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one?
4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one has a molecular weight of 225.17 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 115773655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).