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

C11H15F3N4O2 — CID 64575745

IUPACethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCCOC(=O)C(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O2/c1-3-20-9(19)7(2)17-4-5-18-8(6-17)15-16-10(18)11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyVUBYZVHPFYWSIL-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.06
Rot. Bonds3

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

ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (PubChem CID 64575745) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
PubChem CID64575745
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Nameethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCCOC(=O)C(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O2/c1-3-20-9(19)7(2)17-4-5-18-8(6-17)15-16-10(18)11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyVUBYZVHPFYWSIL-UHFFFAOYSA-N
XLogP1.06
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (CID 64575745) is ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is CCOC(=O)C(C)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The InChIKey is VUBYZVHPFYWSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-3-20-9(19)7(2)17-4-5-18-8(6-17)15-16-10(18)11(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate has a molecular weight of 292.26 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is sourced from PubChem (CID 64575745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).