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

C12H18F3N5 — CID 82014470

IUPAC7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC1(C)CC(N2CCn3c(nnc3C(F)(F)F)C2)CN1
InChIInChI=1S/C12H18F3N5/c1-11(2)5-8(6-16-11)19-3-4-20-9(7-19)17-18-10(20)12(13,14)15/h8,16H,3-7H2,1-2H3
InChIKeyCCGSBJVRNQBHNO-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.25
Rot. Bonds1

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

7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 82014470) has the molecular formula C12H18F3N5 and a molecular weight of 289.31 g/mol. Its IUPAC name is 7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID82014470
Molecular FormulaC12H18F3N5
Molecular Weight289.31 g/mol
Exact Mass289.15
IUPAC Name7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC1(C)CC(N2CCn3c(nnc3C(F)(F)F)C2)CN1
InChIInChI=1S/C12H18F3N5/c1-11(2)5-8(6-16-11)19-3-4-20-9(7-19)17-18-10(20)12(13,14)15/h8,16H,3-7H2,1-2H3
InChIKeyCCGSBJVRNQBHNO-UHFFFAOYSA-N
XLogP1.25
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 82014470) is 7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC1(C)CC(N2CCn3c(nnc3C(F)(F)F)C2)CN1.
What is the InChIKey of 7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is CCGSBJVRNQBHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5/c1-11(2)5-8(6-16-11)19-3-4-20-9(7-19)17-18-10(20)12(13,14)15/h8,16H,3-7H2,1-2H3.
What are the key properties of 7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 289.31 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,5-dimethylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 82014470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).