tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C14H18F6N4O2 — CID 118136402

IUPACtert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C(CC(F)(F)F)c2nnc(C(F)(F)F)n21
InChIInChI=1S/C14H18F6N4O2/c1-7-6-23(11(25)26-12(2,3)4)8(5-13(15,16)17)9-21-22-10(24(7)9)14(18,19)20/h7-8H,5-6H2,1-4H3
InChIKeyIISZGAXIEPXROD-UHFFFAOYSA-N
MW388.31 g/mol
LogP4.10
Rot. Bonds1

About tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 118136402) has the molecular formula C14H18F6N4O2 and a molecular weight of 388.31 g/mol. Its IUPAC name is tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID118136402
Molecular FormulaC14H18F6N4O2
Molecular Weight388.31 g/mol
Exact Mass388.13
IUPAC Nametert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C(CC(F)(F)F)c2nnc(C(F)(F)F)n21
InChIInChI=1S/C14H18F6N4O2/c1-7-6-23(11(25)26-12(2,3)4)8(5-13(15,16)17)9-21-22-10(24(7)9)14(18,19)20/h7-8H,5-6H2,1-4H3
InChIKeyIISZGAXIEPXROD-UHFFFAOYSA-N
XLogP4.10
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 118136402) is tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC1CN(C(=O)OC(C)(C)C)C(CC(F)(F)F)c2nnc(C(F)(F)F)n21.
What is the InChIKey of tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is IISZGAXIEPXROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6N4O2/c1-7-6-23(11(25)26-12(2,3)4)8(5-13(15,16)17)9-21-22-10(24(7)9)14(18,19)20/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 388.31 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118136402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).