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

C13H16F6N4O2 — CID 24777809

IUPACtert-butyl 8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F
InChIInChI=1S/C13H16F6N4O2/c1-11(2,3)25-10(24)22-4-5-23-8(7(22)6-12(14,15)16)20-21-9(23)13(17,18)19/h7H,4-6H2,1-3H3
InChIKeyPTLHWTWEWQVUOX-UHFFFAOYSA-N
MW374.29 g/mol
LogP3.54
Rot. Bonds1

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

tert-butyl 8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 24777809) has the molecular formula C13H16F6N4O2 and a molecular weight of 374.29 g/mol. Its IUPAC name is tert-butyl 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 8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID24777809
Molecular FormulaC13H16F6N4O2
Molecular Weight374.29 g/mol
Exact Mass374.12
IUPAC Nametert-butyl 8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F
InChIInChI=1S/C13H16F6N4O2/c1-11(2,3)25-10(24)22-4-5-23-8(7(22)6-12(14,15)16)20-21-9(23)13(17,18)19/h7H,4-6H2,1-3H3
InChIKeyPTLHWTWEWQVUOX-UHFFFAOYSA-N
XLogP3.54
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 24777809) is tert-butyl 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 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 8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F.
What is the InChIKey of tert-butyl 8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is PTLHWTWEWQVUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6N4O2/c1-11(2,3)25-10(24)22-4-5-23-8(7(22)6-12(14,15)16)20-21-9(23)13(17,18)19/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 8-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 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 374.29 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 24777809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).