2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

C10H14F3N5O2 — CID 79479875

IUPAC2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESNCCOCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5O2/c11-10(12,13)9-16-15-7-5-17(2-3-18(7)9)8(19)6-20-4-1-14/h1-6,14H2
InChIKeyDIWGDYPBEDFIRE-UHFFFAOYSA-N
MW293.25 g/mol
LogP-0.39
Rot. Bonds4

About 2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone

2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (PubChem CID 79479875) has the molecular formula C10H14F3N5O2 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.

Molecular Properties

Compound Name2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
PubChem CID79479875
Molecular FormulaC10H14F3N5O2
Molecular Weight293.25 g/mol
Exact Mass293.11
IUPAC Name2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
SMILESNCCOCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5O2/c11-10(12,13)9-16-15-7-5-17(2-3-18(7)9)8(19)6-20-4-1-14/h1-6,14H2
InChIKeyDIWGDYPBEDFIRE-UHFFFAOYSA-N
XLogP-0.39
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The IUPAC name of 2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone (CID 79479875) is 2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone.
What is the SMILES notation for 2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The canonical SMILES for 2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is NCCOCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
The InChIKey is DIWGDYPBEDFIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2/c11-10(12,13)9-16-15-7-5-17(2-3-18(7)9)8(19)6-20-4-1-14/h1-6,14H2.
What are the key properties of 2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone?
2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone has a molecular weight of 293.25 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone is sourced from PubChem (CID 79479875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).