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

C16H23F3N4O4 — CID 118136373

IUPACtert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCCOC(=O)CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F3N4O4/c1-6-26-11(24)7-10-12-20-21-13(16(17,18)19)23(12)9(2)8-22(10)14(25)27-15(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyZUALMQGVVUMHDG-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.10
Rot. Bonds3

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

tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 118136373) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID118136373
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Nametert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCCOC(=O)CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F3N4O4/c1-6-26-11(24)7-10-12-20-21-13(16(17,18)19)23(12)9(2)8-22(10)14(25)27-15(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyZUALMQGVVUMHDG-UHFFFAOYSA-N
XLogP3.10
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-(tert-Butoxycarbonyl)-5,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24776940
7-tert-Butoxycarbonyl-8-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 24777688
7-N-(tert-Butoxycarbonyl)-8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[1,5-alpha]pyrazine
CID 69363279
7-(1,1-Dimethylethoxycarbonyl)-6,8-dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 69518788
tert-butyl 5-ethyl-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118136371
Ethyl 2-[5-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]acetate
CID 118136374
tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118136396
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
tert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 118155535
tert-butyl 8-ethyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carboxylate
CID 24777808
tert-butyl 8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 24777809
tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 24777811

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 118136373) is tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CCOC(=O)CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is ZUALMQGVVUMHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O4/c1-6-26-11(24)7-10-12-20-21-13(16(17,18)19)23(12)9(2)8-22(10)14(25)27-15(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 392.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(2-ethoxy-2-oxoethyl)-5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118136373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).