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

C11H16F3N5S — CID 82759934

IUPAC7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCSC1CNCC1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5S/c1-20-8-5-15-4-7(8)18-2-3-19-9(6-18)16-17-10(19)11(12,13)14/h7-8,15H,2-6H2,1H3
InChIKeyNTYUMJKGIDWICN-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.82
Rot. Bonds2

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

7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 82759934) has the molecular formula C11H16F3N5S and a molecular weight of 307.35 g/mol. Its IUPAC name is 7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID82759934
Molecular FormulaC11H16F3N5S
Molecular Weight307.35 g/mol
Exact Mass307.11
IUPAC Name7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCSC1CNCC1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N5S/c1-20-8-5-15-4-7(8)18-2-3-19-9(6-18)16-17-10(19)11(12,13)14/h7-8,15H,2-6H2,1H3
InChIKeyNTYUMJKGIDWICN-UHFFFAOYSA-N
XLogP0.82
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 82759934) is 7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CSC1CNCC1N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is NTYUMJKGIDWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5S/c1-20-8-5-15-4-7(8)18-2-3-19-9(6-18)16-17-10(19)11(12,13)14/h7-8,15H,2-6H2,1H3.
What are the key properties of 7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 307.35 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfanylpyrrolidin-3-yl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 82759934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).