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

C11H15F3N4O2 — CID 64574986

IUPACmethyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
SMILESCOC(=O)CCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O2/c1-20-9(19)3-2-4-17-5-6-18-8(7-17)15-16-10(18)11(12,13)14/h2-7H2,1H3
InChIKeyOSAIQGSBKCYBFR-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.07
Rot. Bonds4

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

methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate (PubChem CID 64574986) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
PubChem CID64574986
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Namemethyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
SMILESCOC(=O)CCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O2/c1-20-9(19)3-2-4-17-5-6-18-8(7-17)15-16-10(18)11(12,13)14/h2-7H2,1H3
InChIKeyOSAIQGSBKCYBFR-UHFFFAOYSA-N
XLogP1.07
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate (CID 64574986) is methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate is COC(=O)CCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
The InChIKey is OSAIQGSBKCYBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-20-9(19)3-2-4-17-5-6-18-8(7-17)15-16-10(18)11(12,13)14/h2-7H2,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate has a molecular weight of 292.26 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate is sourced from PubChem (CID 64574986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).