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

C11H16F3N5O2 — CID 64577865

IUPACmethyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)OC
InChIInChI=1S/C11H16F3N5O2/c1-15-7(9(20)21-2)5-18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7,15H,3-6H2,1-2H3
InChIKeyRULZCYICQNOUEV-UHFFFAOYSA-N
MW307.28 g/mol
LogP-0.13
Rot. Bonds4

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

methyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (PubChem CID 64577865) has the molecular formula C11H16F3N5O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is methyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
PubChem CID64577865
Molecular FormulaC11H16F3N5O2
Molecular Weight307.28 g/mol
Exact Mass307.13
IUPAC Namemethyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)OC
InChIInChI=1S/C11H16F3N5O2/c1-15-7(9(20)21-2)5-18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7,15H,3-6H2,1-2H3
InChIKeyRULZCYICQNOUEV-UHFFFAOYSA-N
XLogP-0.13
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The IUPAC name of methyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (CID 64577865) is methyl 2-(methylamino)-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-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The canonical SMILES for methyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is CNC(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The InChIKey is RULZCYICQNOUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2/c1-15-7(9(20)21-2)5-18-3-4-19-8(6-18)16-17-10(19)11(12,13)14/h7,15H,3-6H2,1-2H3.
What are the key properties of methyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
methyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate has a molecular weight of 307.28 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is sourced from PubChem (CID 64577865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).