ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate

C11H15F3N4O2 — CID 118136374

IUPACethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate
SMILESCCOC(=O)CC1NCC(C)n2c1nnc2C(F)(F)F
InChIInChI=1S/C11H15F3N4O2/c1-3-20-8(19)4-7-9-16-17-10(11(12,13)14)18(9)6(2)5-15-7/h6-7,15H,3-5H2,1-2H3
InChIKeyINNJOFIAQOPVRC-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.46
Rot. Bonds3

About ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate

ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate (PubChem CID 118136374) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate
PubChem CID118136374
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Nameethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate
SMILESCCOC(=O)CC1NCC(C)n2c1nnc2C(F)(F)F
InChIInChI=1S/C11H15F3N4O2/c1-3-20-8(19)4-7-9-16-17-10(11(12,13)14)18(9)6(2)5-15-7/h6-7,15H,3-5H2,1-2H3
InChIKeyINNJOFIAQOPVRC-UHFFFAOYSA-N
XLogP1.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate?
The IUPAC name of ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate (CID 118136374) is ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate is CCOC(=O)CC1NCC(C)n2c1nnc2C(F)(F)F.
What is the InChIKey of ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate?
The InChIKey is INNJOFIAQOPVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-3-20-8(19)4-7-9-16-17-10(11(12,13)14)18(9)6(2)5-15-7/h6-7,15H,3-5H2,1-2H3.
What are the key properties of ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate?
ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate has a molecular weight of 292.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate is sourced from PubChem (CID 118136374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).