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

C11H15F3N4O3 — CID 64575756

IUPACmethyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)C(C)(O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O3/c1-10(20,9(19)21-2)6-17-3-4-18-7(5-17)15-16-8(18)11(12,13)14/h20H,3-6H2,1-2H3
InChIKeyRPRFYDMAQQMEIZ-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.04
Rot. Bonds3

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

methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (PubChem CID 64575756) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
PubChem CID64575756
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Namemethyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)C(C)(O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O3/c1-10(20,9(19)21-2)6-17-3-4-18-7(5-17)15-16-8(18)11(12,13)14/h20H,3-6H2,1-2H3
InChIKeyRPRFYDMAQQMEIZ-UHFFFAOYSA-N
XLogP0.04
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The IUPAC name of methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (CID 64575756) is methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.
What is the SMILES notation for methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The canonical SMILES for methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is COC(=O)C(C)(O)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The InChIKey is RPRFYDMAQQMEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-10(20,9(19)21-2)6-17-3-4-18-7(5-17)15-16-8(18)11(12,13)14/h20H,3-6H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate has a molecular weight of 308.26 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-methyl-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is sourced from PubChem (CID 64575756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).