[1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine

C10H14F2N6O2 — CID 103146182

IUPAC[1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(CCOCC(F)F)no2)nn1
InChIInChI=1S/C10H14F2N6O2/c11-8(12)6-19-2-1-9-14-10(20-16-9)5-18-4-7(3-13)15-17-18/h4,8H,1-3,5-6,13H2
InChIKeyXNEFYJUXZNNSBL-UHFFFAOYSA-N
MW288.26 g/mol
LogP-0.01
Rot. Bonds8

About [1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine

[1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (PubChem CID 103146182) has the molecular formula C10H14F2N6O2 and a molecular weight of 288.26 g/mol. Its IUPAC name is [1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
PubChem CID103146182
Molecular FormulaC10H14F2N6O2
Molecular Weight288.26 g/mol
Exact Mass288.11
IUPAC Name[1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(CCOCC(F)F)no2)nn1
InChIInChI=1S/C10H14F2N6O2/c11-8(12)6-19-2-1-9-14-10(20-16-9)5-18-4-7(3-13)15-17-18/h4,8H,1-3,5-6,13H2
InChIKeyXNEFYJUXZNNSBL-UHFFFAOYSA-N
XLogP-0.01
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (CID 103146182) is [1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is NCc1cn(Cc2nc(CCOCC(F)F)no2)nn1.
What is the InChIKey of [1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is XNEFYJUXZNNSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N6O2/c11-8(12)6-19-2-1-9-14-10(20-16-9)5-18-4-7(3-13)15-17-18/h4,8H,1-3,5-6,13H2.
What are the key properties of [1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
[1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 288.26 g/mol, XLogP of -0.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 103146182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).