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

C9H13F3N4S — CID 170007255

IUPAC7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCS[C@@H](C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N4S/c1-6(17-2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyFBGGOHWYWQULEY-LURJTMIESA-N
MW266.29 g/mol
LogP1.82
Rot. Bonds2

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

7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 170007255) has the molecular formula C9H13F3N4S and a molecular weight of 266.29 g/mol. Its IUPAC name is 7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID170007255
Molecular FormulaC9H13F3N4S
Molecular Weight266.29 g/mol
Exact Mass266.08
IUPAC Name7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCS[C@@H](C)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N4S/c1-6(17-2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyFBGGOHWYWQULEY-LURJTMIESA-N
XLogP1.82
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 170007255) is 7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CS[C@@H](C)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is FBGGOHWYWQULEY-LURJTMIESA-N. The full InChI is InChI=1S/C9H13F3N4S/c1-6(17-2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of 7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 266.29 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-methylsulfanylethyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 170007255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).