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

C10H14F3N5O2 — CID 64578647

IUPACmethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)C(N)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5O2/c1-20-8(19)6(14)4-17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6H,2-5,14H2,1H3
InChIKeyNTVPFFWSPCUIFH-UHFFFAOYSA-N
MW293.25 g/mol
LogP-0.39
Rot. Bonds3

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

methyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (PubChem CID 64578647) has the molecular formula C10H14F3N5O2 and a molecular weight of 293.25 g/mol. Its IUPAC name is methyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
PubChem CID64578647
Molecular FormulaC10H14F3N5O2
Molecular Weight293.25 g/mol
Exact Mass293.11
IUPAC Namemethyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)C(N)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H14F3N5O2/c1-20-8(19)6(14)4-17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6H,2-5,14H2,1H3
InChIKeyNTVPFFWSPCUIFH-UHFFFAOYSA-N
XLogP-0.39
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
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 ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (CID 64578647) is methyl 2-amino-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-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is COC(=O)C(N)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of methyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The InChIKey is NTVPFFWSPCUIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2/c1-20-8(19)6(14)4-17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6H,2-5,14H2,1H3.
What are the key properties of methyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
methyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate has a molecular weight of 293.25 g/mol, XLogP of -0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is sourced from PubChem (CID 64578647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).