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

C10H13F3N6O2 — CID 103145911

IUPAC[1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(CCOCC(F)(F)F)no2)nn1
InChIInChI=1S/C10H13F3N6O2/c11-10(12,13)6-20-2-1-8-15-9(21-17-8)5-19-4-7(3-14)16-18-19/h4H,1-3,5-6,14H2
InChIKeyQOYBDVFDYGYJSW-UHFFFAOYSA-N
MW306.25 g/mol
LogP0.29
Rot. Bonds7

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

[1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (PubChem CID 103145911) has the molecular formula C10H13F3N6O2 and a molecular weight of 306.25 g/mol. Its IUPAC name is [1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
PubChem CID103145911
Molecular FormulaC10H13F3N6O2
Molecular Weight306.25 g/mol
Exact Mass306.11
IUPAC Name[1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESNCc1cn(Cc2nc(CCOCC(F)(F)F)no2)nn1
InChIInChI=1S/C10H13F3N6O2/c11-10(12,13)6-20-2-1-8-15-9(21-17-8)5-19-4-7(3-14)16-18-19/h4H,1-3,5-6,14H2
InChIKeyQOYBDVFDYGYJSW-UHFFFAOYSA-N
XLogP0.29
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 50.29
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-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (CID 103145911) is [1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is NCc1cn(Cc2nc(CCOCC(F)(F)F)no2)nn1.
What is the InChIKey of [1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is QOYBDVFDYGYJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6O2/c11-10(12,13)6-20-2-1-8-15-9(21-17-8)5-19-4-7(3-14)16-18-19/h4H,1-3,5-6,14H2.
What are the key properties of [1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
[1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 306.25 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 103145911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).