[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine

C7H11F3N4O — CID 103150842

IUPAC[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(CCOCC(F)(F)F)n[nH]1
InChIInChI=1S/C7H11F3N4O/c8-7(9,10)4-15-2-1-5-12-6(3-11)14-13-5/h1-4,11H2,(H,12,13,14)
InChIKeyHZVIJKCYHJSZTB-UHFFFAOYSA-N
MW224.19 g/mol
LogP0.38
Rot. Bonds5

About [3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine

[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 103150842) has the molecular formula C7H11F3N4O and a molecular weight of 224.19 g/mol. Its IUPAC name is [3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID103150842
Molecular FormulaC7H11F3N4O
Molecular Weight224.19 g/mol
Exact Mass224.09
IUPAC Name[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(CCOCC(F)(F)F)n[nH]1
InChIInChI=1S/C7H11F3N4O/c8-7(9,10)4-15-2-1-5-12-6(3-11)14-13-5/h1-4,11H2,(H,12,13,14)
InChIKeyHZVIJKCYHJSZTB-UHFFFAOYSA-N
XLogP0.38
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine (CID 103150842) is [3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine is NCc1nc(CCOCC(F)(F)F)n[nH]1.
What is the InChIKey of [3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is HZVIJKCYHJSZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4O/c8-7(9,10)4-15-2-1-5-12-6(3-11)14-13-5/h1-4,11H2,(H,12,13,14).
What are the key properties of [3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine?
[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 224.19 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 103150842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).