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

C10H13F3N4O2 — CID 64575754

IUPACmethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H13F3N4O2/c1-19-8(18)2-3-16-4-5-17-7(6-16)14-15-9(17)10(11,12)13/h2-6H2,1H3
InChIKeyMVMXRJSNPJNLQW-UHFFFAOYSA-N
MW278.23 g/mol
LogP0.68
Rot. Bonds3

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

methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (PubChem CID 64575754) has the molecular formula C10H13F3N4O2 and a molecular weight of 278.23 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
PubChem CID64575754
Molecular FormulaC10H13F3N4O2
Molecular Weight278.23 g/mol
Exact Mass278.10
IUPAC Namemethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate
SMILESCOC(=O)CCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H13F3N4O2/c1-19-8(18)2-3-16-4-5-17-7(6-16)14-15-9(17)10(11,12)13/h2-6H2,1H3
InChIKeyMVMXRJSNPJNLQW-UHFFFAOYSA-N
XLogP0.68
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate (CID 64575754) is 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 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is COC(=O)CCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
The InChIKey is MVMXRJSNPJNLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O2/c1-19-8(18)2-3-16-4-5-17-7(6-16)14-15-9(17)10(11,12)13/h2-6H2,1H3.
What are the key properties of methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate?
methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate has a molecular weight of 278.23 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propanoate is sourced from PubChem (CID 64575754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).