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

C9H11F3N4O2 — CID 56793762

IUPACmethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
SMILESCOC(=O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H11F3N4O2/c1-18-7(17)5-15-2-3-16-6(4-15)13-14-8(16)9(10,11)12/h2-5H2,1H3
InChIKeyVTDGJCYSRIULEF-UHFFFAOYSA-N
MW264.21 g/mol
LogP0.29
Rot. Bonds2

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

methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate (PubChem CID 56793762) has the molecular formula C9H11F3N4O2 and a molecular weight of 264.21 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
PubChem CID56793762
Molecular FormulaC9H11F3N4O2
Molecular Weight264.21 g/mol
Exact Mass264.08
IUPAC Namemethyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate
SMILESCOC(=O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H11F3N4O2/c1-18-7(17)5-15-2-3-16-6(4-15)13-14-8(16)9(10,11)12/h2-5H2,1H3
InChIKeyVTDGJCYSRIULEF-UHFFFAOYSA-N
XLogP0.29
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate (CID 56793762) is methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate is COC(=O)CN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate?
The InChIKey is VTDGJCYSRIULEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O2/c1-18-7(17)5-15-2-3-16-6(4-15)13-14-8(16)9(10,11)12/h2-5H2,1H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate?
methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate has a molecular weight of 264.21 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]acetate is sourced from PubChem (CID 56793762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).