(E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine

C5H5F3N4O — CID 166782094

IUPAC(E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine
SMILESFC(F)(F)CO/N=C/n1cncn1
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)1-13-11-4-12-3-9-2-10-12/h2-4H,1H2/b11-4+
InChIKeyVKIPHXCABVDRLC-NYYWCZLTSA-N
MW194.12 g/mol
LogP0.65
Rot. Bonds3

About (E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine

(E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine (PubChem CID 166782094) has the molecular formula C5H5F3N4O and a molecular weight of 194.12 g/mol. Its IUPAC name is (E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine.

Molecular Properties

Compound Name(E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine
PubChem CID166782094
Molecular FormulaC5H5F3N4O
Molecular Weight194.12 g/mol
Exact Mass194.04
IUPAC Name(E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine
SMILESFC(F)(F)CO/N=C/n1cncn1
InChIInChI=1S/C5H5F3N4O/c6-5(7,8)1-13-11-4-12-3-9-2-10-12/h2-4H,1H2/b11-4+
InChIKeyVKIPHXCABVDRLC-NYYWCZLTSA-N
XLogP0.65
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.12
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine?
The IUPAC name of (E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine (CID 166782094) is (E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine.
What is the SMILES notation for (E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine?
The canonical SMILES for (E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine is FC(F)(F)CO/N=C/n1cncn1.
What is the InChIKey of (E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine?
The InChIKey is VKIPHXCABVDRLC-NYYWCZLTSA-N. The full InChI is InChI=1S/C5H5F3N4O/c6-5(7,8)1-13-11-4-12-3-9-2-10-12/h2-4H,1H2/b11-4+.
What are the key properties of (E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine?
(E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine has a molecular weight of 194.12 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethoxy)methanimine is sourced from PubChem (CID 166782094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).