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

C10H14F3N5O2 — CID 64578449

IUPAC2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESCNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C10H14F3N5O2/c1-14-6(8(19)20)4-17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6,14H,2-5H2,1H3,(H,19,20)
InChIKeyVYSGLLUONRRIML-UHFFFAOYSA-N
MW293.25 g/mol
LogP-0.21
Rot. Bonds4

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

2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (PubChem CID 64578449) has the molecular formula C10H14F3N5O2 and a molecular weight of 293.25 g/mol. Its IUPAC name is 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
PubChem CID64578449
Molecular FormulaC10H14F3N5O2
Molecular Weight293.25 g/mol
Exact Mass293.11
IUPAC Name2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid
SMILESCNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C10H14F3N5O2/c1-14-6(8(19)20)4-17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6,14H,2-5H2,1H3,(H,19,20)
InChIKeyVYSGLLUONRRIML-UHFFFAOYSA-N
XLogP-0.21
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The IUPAC name of 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid (CID 64578449) is 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid.
What is the SMILES notation for 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The canonical SMILES for 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is CNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
The InChIKey is VYSGLLUONRRIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N5O2/c1-14-6(8(19)20)4-17-2-3-18-7(5-17)15-16-9(18)10(11,12)13/h6,14H,2-5H2,1H3,(H,19,20).
What are the key properties of 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid?
2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid has a molecular weight of 293.25 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoic acid is sourced from PubChem (CID 64578449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).