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

C11H15F3N4O2 — CID 64575751

IUPACmethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
SMILESCOC(=O)CC(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O2/c1-7(5-9(19)20-2)17-3-4-18-8(6-17)15-16-10(18)11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyUCQJPOBVUXPIIU-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.06
Rot. Bonds3

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

methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate (PubChem CID 64575751) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
PubChem CID64575751
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Namemethyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate
SMILESCOC(=O)CC(C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O2/c1-7(5-9(19)20-2)17-3-4-18-8(6-17)15-16-10(18)11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyUCQJPOBVUXPIIU-UHFFFAOYSA-N
XLogP1.06
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[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 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate (CID 64575751) is methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate.
What is the SMILES notation for methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate is COC(=O)CC(C)N1CCn2c(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]butanoate?
The InChIKey is UCQJPOBVUXPIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-7(5-9(19)20-2)17-3-4-18-8(6-17)15-16-10(18)11(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of methyl 3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoate?
methyl 3-[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 1.06, 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]butanoate is sourced from PubChem (CID 64575751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).